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PUBCHEM-ZINC05930221

 MMsINC code: MMs03448978
Type: Neutral
Formula: C25H31NO2
SMILES:   OC1CC2=CCC3C4C\C(=C/c5ccncc5)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H31NO2/c1-24-9-5-19(27)15-18(24)3-4-20-21(24)6-10-25(2)22(20)14-17(23(25)28)13-16-7-11-26-12-8-16/h3,7-8,11-13,19-22,27H,4-6,9-10,14-15H2,1-2H3/b17-13-/t19-,20+,21-,22-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.528 g/mol  logS: -4.33432  SlogP: 4.9677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604603  Sterimol/B1: 2.35576  Sterimol/B2: 2.90825  Sterimol/B3: 4.71742
  Sterimol/B4: 5.72128  Sterimol/L: 19.0132 
 
 Surface and Volume Properties
  Accessible surface: 602.233  Positive charged surface: 437.725  Negative charged surface: 164.508  Volume: 380.875
  Hydrophobic surface: 478.82  Hydrophilic surface: 123.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.