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CHEMDIV-ZINC00139894

 MMsINC code: MMs00834521
Type: Neutral
Formula: C20H28N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN(CC)C1CCCCC1)C
InChI:   InChI=1/C20H28N2O/c1-4-22(16-8-6-5-7-9-16)13-18-15(3)21-19-11-10-14(2)12-17(19)20(18)23/h10-12,16H,4-9,13H2,1-3H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -4.06858  SlogP: 4.97824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091784  Sterimol/B1: 2.10057  Sterimol/B2: 2.41798  Sterimol/B3: 5.88877
  Sterimol/B4: 7.15701  Sterimol/L: 16.7796 
 
 Surface and Volume Properties
  Accessible surface: 578.654  Positive charged surface: 405.519  Negative charged surface: 167.464  Volume: 330.375
  Hydrophobic surface: 502.569  Hydrophilic surface: 76.085
 
 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


MMs00834522
CHEMDIV-ZINC00139894