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PUBCHEM-ZINC06026394

 MMsINC code: MMs03501281
Type: Neutral
Formula: C29H38N3+
SMILES:   [N+](C)(C)=C1C=CC(C=C1)=C(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc
1
InChI:   InChI=1/C29H38N3/c1-7-31(8-2)27-19-13-24(14-20-27)29(23-11-17-26(18-12-23)30(5)6)25-15-21-28(22-16-25)32(9-3)10-4/h11-22H,7-10H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.644 g/mol  logS: -6.58467  SlogP: 5.83729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103731  Sterimol/B1: 2.14041  Sterimol/B2: 3.43822  Sterimol/B3: 5.55234
  Sterimol/B4: 13.9845  Sterimol/L: 17.3262 
 
 Surface and Volume Properties
  Accessible surface: 786.984  Positive charged surface: 583.222  Negative charged surface: 200.705  Volume: 475.75
  Hydrophobic surface: 663.012  Hydrophilic surface: 123.972
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.