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PUBCHEM-ZINC05988422

 MMsINC code: MMs03479375
Type: Ionized
Formula: C27H30N3+
SMILES:   [NH+](Cc1cn[nH]c1-c1cc(C)c(cc1)C)(Cc1ccccc1)CCc1ccccc1
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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.558 g/mol  logS: -6.60827  SlogP: 5.05411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168716  Sterimol/B1: 3.91964  Sterimol/B2: 4.56937  Sterimol/B3: 6.35466
  Sterimol/B4: 8.48026  Sterimol/L: 15.2831 
 
 Surface and Volume Properties
  Accessible surface: 692.759  Positive charged surface: 431.077  Negative charged surface: 261.682  Volume: 430
  Hydrophobic surface: 622.192  Hydrophilic surface: 70.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03479374
PUBCHEM-ZINC05988422