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PUBCHEM-ZINC01658767

 MMsINC code: MMs02818146
Type: Neutral
Formula: C27H28N2O2
SMILES:   O1CCN(CC1)CCn1c2c(cccc2)c(C(=O)c2c3c(cc(cc3)C)ccc2)c1C
InChI:   InChI=1/C27H28N2O2/c1-19-10-11-22-21(18-19)6-5-8-23(22)27(30)26-20(2)29(25-9-4-3-7-24(25)26)13-12-28-14-16-31-17-15-28/h3-11,18H,12-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.49616  SlogP: 5.24094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915997  Sterimol/B1: 3.0464  Sterimol/B2: 3.33433  Sterimol/B3: 5.20402
  Sterimol/B4: 8.81514  Sterimol/L: 19.1645 
 
 Surface and Volume Properties
  Accessible surface: 707.341  Positive charged surface: 452.978  Negative charged surface: 240.151  Volume: 421.25
  Hydrophobic surface: 669.058  Hydrophilic surface: 38.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs02818147
PUBCHEM-ZINC01658767