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PUBCHEM-ZINC02019446

 MMsINC code: MMs02855073
Type: Neutral
Formula: C23H30N2
SMILES:   N1(CCCCC1)C1(CCN(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H30N2/c1-4-10-21(11-5-1)20-24-18-14-23(15-19-24,22-12-6-2-7-13-22)25-16-8-3-9-17-25/h1-2,4-7,10-13H,3,8-9,14-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.22865  SlogP: 5.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151428  Sterimol/B1: 2.74949  Sterimol/B2: 5.67893  Sterimol/B3: 5.79991
  Sterimol/B4: 5.96444  Sterimol/L: 15.2227 
 
 Surface and Volume Properties
  Accessible surface: 594.813  Positive charged surface: 404.635  Negative charged surface: 190.178  Volume: 356.375
  Hydrophobic surface: 588.19  Hydrophilic surface: 6.6229999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02855074
PUBCHEM-ZINC02019446