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CHEMDIV-ZINC02499047

 MMsINC code: MMs00882095
Type: Ionized
Formula: C27H35N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](CCC)CCC)c1c2c([nH]c1)ccc
c2
InChI:   InChI=1/C27H34N4O2/c1-4-15-31(16-5-2)17-14-28-26(32)24-20-11-6-7-12-21(20)27(33)30(3)25(24)22-18-29-23-13-9-8-10-19(22)23/h6-13,18,24-25,29H,4-5,14-17H2,1-3H3,(H,28,32)/p+1/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.603 g/mol  logS: -4.64528  SlogP: 2.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322659  Sterimol/B1: 2.35448  Sterimol/B2: 5.80998  Sterimol/B3: 7.98608
  Sterimol/B4: 8.30498  Sterimol/L: 14.9726 
 
 Surface and Volume Properties
  Accessible surface: 689.69  Positive charged surface: 497.147  Negative charged surface: 192.017  Volume: 465
  Hydrophobic surface: 563.726  Hydrophilic surface: 125.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00882094
CHEMDIV-ZINC02499047