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CHEMBRIDGE-ZINC02086726

 MMsINC code: MMs00702064
Type: Tautomer
Formula: C27H33N3+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1ccc(cc1)C
InChI:   InChI=1/C27H31N3/c1-3-30-26-7-5-4-6-24(26)25-18-23(12-13-27(25)30)20-29-16-14-28(15-17-29)19-22-10-8-21(2)9-11-22/h4-13,18H,3,14-17,19-20H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.582 g/mol  logS: -5.8539  SlogP: 3.40562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094602  Sterimol/B1: 2.3861  Sterimol/B2: 4.24635  Sterimol/B3: 5.22292
  Sterimol/B4: 9.01535  Sterimol/L: 19.6438 
 
 Surface and Volume Properties
  Accessible surface: 738.11  Positive charged surface: 510.236  Negative charged surface: 217.215  Volume: 433.125
  Hydrophobic surface: 675.771  Hydrophilic surface: 62.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00702063
CHEMBRIDGE-ZINC02086726