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OTAVA-ZINC04746851

 MMsINC code: MMs02585670
Type: Neutral
Formula: C26H28N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1c2c(n(C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C26H27N3/c1-27-25-15-9-8-14-23(25)24(26(27)21-10-4-2-5-11-21)20-28-16-18-29(19-17-28)22-12-6-3-7-13-22/h2-15H,16-20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.531 g/mol  logS: -5.68162  SlogP: 4.376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106535  Sterimol/B1: 2.52941  Sterimol/B2: 5.2202  Sterimol/B3: 6.34105
  Sterimol/B4: 7.24273  Sterimol/L: 16.8889 
 
 Surface and Volume Properties
  Accessible surface: 664.372  Positive charged surface: 451.948  Negative charged surface: 209.556  Volume: 410.25
  Hydrophobic surface: 637.008  Hydrophilic surface: 27.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02585671
OTAVA-ZINC04746851