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CHEMDIV-ZINC04669548

MMsINC code: MMs00940848

Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NC1CCCCC1C)CCc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H30N2O/c1-19-9-5-7-13-23(19)26-25(28)16-15-21-18-27(17-20-10-3-2-4-11-20)24-14-8-6-12-22(21)24/h2-4,6,8,10-12,14,18-19,23H,5,7,9,13,15-17H2,1H3,(H,26,28)/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -5.09912  SlogP: 5.58347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501246  Sterimol/B1: 3.36433  Sterimol/B2: 4.22153  Sterimol/B3: 4.27483
  Sterimol/B4: 7.17528  Sterimol/L: 18.6716 
 
 Surface and Volume Properties
  Accessible surface: 691.789  Positive charged surface: 452.623  Negative charged surface: 234.889  Volume: 398.125
  Hydrophobic surface: 624.922  Hydrophilic surface: 66.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.