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PUBCHEM-ZINC05930227

 MMsINC code: MMs03448984
Type: Neutral
Formula: C25H27NO2
SMILES:   O(C)c1cc2CCC3C4C\C(=C/c5ccncc5)\C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C25H27NO2/c1-25-10-7-21-20-6-4-19(28-2)14-17(20)3-5-22(21)23(25)15-18(24(25)27)13-16-8-11-26-12-9-16/h4,6,8-9,11-14,21-23H,3,5,7,10,15H2,1-2H3/b18-13-/t21-,22-,23+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -5.34831  SlogP: 5.20887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436793  Sterimol/B1: 2.06931  Sterimol/B2: 3.34034  Sterimol/B3: 4.84302
  Sterimol/B4: 5.56731  Sterimol/L: 20.3589 
 
 Surface and Volume Properties
  Accessible surface: 626.276  Positive charged surface: 456.487  Negative charged surface: 169.789  Volume: 375.25
  Hydrophobic surface: 569.467  Hydrophilic surface: 56.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.