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PUBCHEM-ZINC06266753

 MMsINC code: MMs03648008
Type: Neutral
Formula: C23H30N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1cc(ccc1C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O2/c1-16-7-8-17(2)21(14-16)22(18-9-11-20(12-10-18)24(3)4)25-13-5-6-19(15-25)23(26)27/h7-12,14,19,22H,5-6,13,15H2,1-4H3,(H,26,27)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.20418  SlogP: 4.35094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260649  Sterimol/B1: 2.20238  Sterimol/B2: 3.37593  Sterimol/B3: 7.45137
  Sterimol/B4: 10.9189  Sterimol/L: 14.341 
 
 Surface and Volume Properties
  Accessible surface: 650.238  Positive charged surface: 473.265  Negative charged surface: 176.973  Volume: 381.25
  Hydrophobic surface: 560.19  Hydrophilic surface: 90.048
 
 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.