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CHEMBRIDGE-ZINC02893880

 MMsINC code: MMs00737277
Type: Neutral
Formula: C27H40N2O
SMILES:   Oc1c(cc(cc1CN1CCN(CC1)c1cc(ccc1C)C)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C27H40N2O/c1-19-9-10-20(2)24(15-19)29-13-11-28(12-14-29)18-21-16-22(26(3,4)5)17-23(25(21)30)27(6,7)8/h9-10,15-17,30H,11-14,18H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.63 g/mol  logS: -7.12507  SlogP: 6.19264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143009  Sterimol/B1: 2.45335  Sterimol/B2: 3.50143  Sterimol/B3: 7.21945
  Sterimol/B4: 8.35195  Sterimol/L: 17.3503 
 
 Surface and Volume Properties
  Accessible surface: 733.502  Positive charged surface: 524.227  Negative charged surface: 209.275  Volume: 447.75
  Hydrophobic surface: 600.696  Hydrophilic surface: 132.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00737278
CHEMBRIDGE-ZINC02893880