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IBS-ZINC04785718

 MMsINC code: MMs01893183
Type: Ionized
Formula: C27H39N2O2+
SMILES:   O(C)c1ccc(cc1)CN(C(=O)CC)CCC1(CC([NH+](CC1C)C)C)c1ccccc1
InChI:   InChI=1/C27H38N2O2/c1-6-26(30)29(20-23-12-14-25(31-5)15-13-23)17-16-27(24-10-8-7-9-11-24)18-22(3)28(4)19-21(27)2/h7-15,21-22H,6,16-20H2,1-5H3/p+1/t21-,22+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.621 g/mol  logS: -4.41965  SlogP: 3.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254167  Sterimol/B1: 1.98021  Sterimol/B2: 2.51357  Sterimol/B3: 7.40213
  Sterimol/B4: 10.8151  Sterimol/L: 15.7904 
 
 Surface and Volume Properties
  Accessible surface: 744.536  Positive charged surface: 549.802  Negative charged surface: 194.734  Volume: 464
  Hydrophobic surface: 631.354  Hydrophilic surface: 113.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01893182
IBS-ZINC04785718