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PUBCHEM-ZINC05988422

 MMsINC code: MMs03479374
Type: Neutral
Formula: C27H29N3
SMILES:   [nH]1ncc(CN(Cc2ccccc2)CCc2ccccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H29N3/c1-21-13-14-25(17-22(21)2)27-26(18-28-29-27)20-30(19-24-11-7-4-8-12-24)16-15-23-9-5-3-6-10-23/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,28,29)

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Potential Energy
Epot(MMFF94)=123.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -6.63266  SlogP: 6.47121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101385  Sterimol/B1: 3.20172  Sterimol/B2: 4.71026  Sterimol/B3: 6.04934
  Sterimol/B4: 8.67214  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 667.503  Positive charged surface: 401.585  Negative charged surface: 265.919  Volume: 418.875
  Hydrophobic surface: 593.072  Hydrophilic surface: 74.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03479375
PUBCHEM-ZINC05988422