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CHEMDIV-ZINC04793794

 MMsINC code: MMs00957018
Type: Ionized
Formula: C33H38N5O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCN1CC[NH+](CC1)Cc1ccccc1)c1c2c(
n(c1)C)cccc2
InChI:   InChI=1/C33H37N5O2/c1-35-23-28(25-12-8-9-15-29(25)35)31-30(26-13-6-7-14-27(26)33(40)36(31)2)32(39)34-16-17-37-18-20-38(21-19-37)22-24-10-4-3-5-11-24/h3-15,23,30-31H,16-22H2,1-2H3,(H,34,39)/p+1/t30-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.7 g/mol  logS: -5.29596  SlogP: 3.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1637  Sterimol/B1: 2.26239  Sterimol/B2: 6.34136  Sterimol/B3: 6.81421
  Sterimol/B4: 9.16587  Sterimol/L: 18.9895 
 
 Surface and Volume Properties
  Accessible surface: 833.439  Positive charged surface: 606.624  Negative charged surface: 226.528  Volume: 549.125
  Hydrophobic surface: 741.574  Hydrophilic surface: 91.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00957017
CHEMDIV-ZINC04793794