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PUBCHEM-ZINC05599962

 MMsINC code: MMs03320114
Type: Neutral
Formula: C23H30N2
SMILES:   N(CCCC1N(CC2c3c1cccc3CCc1c2cccc1)C)(C)C
InChI:   InChI=1/C23H30N2/c1-24(2)15-7-12-22-20-11-6-9-18-14-13-17-8-4-5-10-19(17)21(23(18)20)16-25(22)3/h4-6,8-11,21-22H,7,12-16H2,1-3H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.22989  SlogP: 4.34084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124566  Sterimol/B1: 2.06791  Sterimol/B2: 3.32875  Sterimol/B3: 4.91357
  Sterimol/B4: 8.45413  Sterimol/L: 16.6426 
 
 Surface and Volume Properties
  Accessible surface: 597.304  Positive charged surface: 461.837  Negative charged surface: 135.467  Volume: 361.625
  Hydrophobic surface: 593.674  Hydrophilic surface: 3.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03320115
PUBCHEM-ZINC05599962