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CHEMBRIDGE-ZINC02893950

 MMsINC code: MMs00737313
Type: Neutral
Formula: C21H36N2O
SMILES:   Oc1c(cc(cc1CN1CCN(CC1)CC)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H36N2O/c1-8-22-9-11-23(12-10-22)15-16-13-17(20(2,3)4)14-18(19(16)24)21(5,6)7/h13-14,24H,8-12,15H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.532 g/mol  logS: -4.99403  SlogP: 4.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132542  Sterimol/B1: 2.74211  Sterimol/B2: 5.0539  Sterimol/B3: 5.33003
  Sterimol/B4: 6.53568  Sterimol/L: 15.6341 
 
 Surface and Volume Properties
  Accessible surface: 618.833  Positive charged surface: 480.577  Negative charged surface: 138.256  Volume: 368.5
  Hydrophobic surface: 474.268  Hydrophilic surface: 144.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737314
CHEMBRIDGE-ZINC02893950