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PUBCHEM-ZINC03738428

 MMsINC code: MMs03065365
Type: Neutral
Formula: C27H28N2O
SMILES:   O(CCc1ccccc1)c1cc(ccc1)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O/c1-18-15-19(2)25-23-11-13-28-26(27(23)29-24(25)16-18)21-9-6-10-22(17-21)30-14-12-20-7-4-3-5-8-20/h3-10,15-17,26,28-29H,11-14H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -6.34756  SlogP: 5.73678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367527  Sterimol/B1: 2.03735  Sterimol/B2: 3.44307  Sterimol/B3: 4.55031
  Sterimol/B4: 10.4053  Sterimol/L: 20.6415 
 
 Surface and Volume Properties
  Accessible surface: 727.422  Positive charged surface: 469.84  Negative charged surface: 252.569  Volume: 412.75
  Hydrophobic surface: 683.992  Hydrophilic surface: 43.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065366
PUBCHEM-ZINC03738428