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CHEMBRIDGE-ZINC02816312

 MMsINC code: MMs00718005
Type: Neutral
Formula: C27H40N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCN(CC1)c1cccc(C)c1C)C(C)(C)C
InChI:   InChI=1/C27H40N2O/c1-19-10-9-11-24(20(19)2)29-14-12-28(13-15-29)18-21-16-22(26(3,4)5)25(30)23(17-21)27(6,7)8/h9-11,16-17,30H,12-15,18H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.63 g/mol  logS: -6.81162  SlogP: 6.19264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101944  Sterimol/B1: 3.62006  Sterimol/B2: 5.05238  Sterimol/B3: 5.34482
  Sterimol/B4: 6.66485  Sterimol/L: 18.1076 
 
 Surface and Volume Properties
  Accessible surface: 726.997  Positive charged surface: 515.547  Negative charged surface: 211.45  Volume: 445.25
  Hydrophobic surface: 599.146  Hydrophilic surface: 127.851
 
 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


MMs00718006
CHEMBRIDGE-ZINC02816312