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IBS-ZINC02294049

 MMsINC code: MMs01825747
Type: Neutral
Formula: C25H32N2O2
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(O)CN2CCC(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C25H32N2O2/c1-18-25(22-16-21(29-3)9-10-23(22)26(18)2)24(28)17-27-13-11-20(12-14-27)15-19-7-5-4-6-8-19/h4-10,16,20,24,28H,11-15,17H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -4.373  SlogP: 4.93809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482815  Sterimol/B1: 2.10457  Sterimol/B2: 3.29479  Sterimol/B3: 4.17583
  Sterimol/B4: 10.7263  Sterimol/L: 17.5336 
 
 Surface and Volume Properties
  Accessible surface: 701.042  Positive charged surface: 495.598  Negative charged surface: 200.725  Volume: 408.75
  Hydrophobic surface: 653.57  Hydrophilic surface: 47.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01825748
IBS-ZINC02294049