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NCID-ZINC01638936

 MMsINC code: MMs02281275
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(NCCCN1CC2C(CCC2)C1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H30N2O/c27-24(25-15-8-16-26-17-21-13-7-14-22(21)18-26)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2,(H,25,27)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -4.7037  SlogP: 4.0567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590351  Sterimol/B1: 2.52847  Sterimol/B2: 3.99925  Sterimol/B3: 4.17161
  Sterimol/B4: 7.97383  Sterimol/L: 19.2511 
 
 Surface and Volume Properties
  Accessible surface: 694.198  Positive charged surface: 490.467  Negative charged surface: 203.731  Volume: 386.625
  Hydrophobic surface: 658.475  Hydrophilic surface: 35.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02281276
NCID-ZINC01638936