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PUBCHEM-ZINC04988291

 MMsINC code: MMs03187942
Type: Neutral
Formula: C21H36N2O
SMILES:   Oc1c(cc(cc1CN1CCCN(CC1)C)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H36N2O/c1-20(2,3)17-13-16(19(24)18(14-17)21(4,5)6)15-23-10-8-9-22(7)11-12-23/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)=125.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.532 g/mol  logS: -4.86859  SlogP: 4.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230689  Sterimol/B1: 2.37896  Sterimol/B2: 3.89835  Sterimol/B3: 5.24058
  Sterimol/B4: 9.53378  Sterimol/L: 13.4075 
 
 Surface and Volume Properties
  Accessible surface: 609.53  Positive charged surface: 484.52  Negative charged surface: 125.01  Volume: 368.375
  Hydrophobic surface: 480.453  Hydrophilic surface: 129.077
 
 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


MMs03187943
PUBCHEM-ZINC04988291