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PUBCHEM-ZINC06226644

 MMsINC code: MMs03621693
Type: Neutral
Formula: C25H28N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1c2c(ccc1)cccc2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H28N2O2/c1-26(2)21-14-12-19(13-15-21)24(27-16-6-9-20(17-27)25(28)29)23-11-5-8-18-7-3-4-10-22(18)23/h3-5,7-8,10-15,20,24H,6,9,16-17H2,1-2H3,(H,28,29)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.13422  SlogP: 4.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210186  Sterimol/B1: 3.77522  Sterimol/B2: 5.18699  Sterimol/B3: 5.85371
  Sterimol/B4: 9.17989  Sterimol/L: 14.2909 
 
 Surface and Volume Properties
  Accessible surface: 653.028  Positive charged surface: 446.848  Negative charged surface: 196.751  Volume: 393.625
  Hydrophobic surface: 562.422  Hydrophilic surface: 90.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.