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PUBCHEM-ZINC03690138

 MMsINC code: MMs03043435
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cc(OC)cc3C)c1CCCCN)cccc2
InChI:   InChI=1/C25H28N2O2/c1-16-12-19(28-2)15-21-20(10-6-7-11-26)25(27-24(16)21)22-13-17-8-4-5-9-18(17)14-23(22)29-3/h4-5,8-9,12-15,27H,6-7,10-11,26H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.339  SlogP: 5.59509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182517  Sterimol/B1: 2.15229  Sterimol/B2: 3.70074  Sterimol/B3: 6.99238
  Sterimol/B4: 11.2774  Sterimol/L: 18.0387 
 
 Surface and Volume Properties
  Accessible surface: 705.021  Positive charged surface: 512.032  Negative charged surface: 178.121  Volume: 400.375
  Hydrophobic surface: 611.206  Hydrophilic surface: 93.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043436
PUBCHEM-ZINC03690138