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COMGENEX-ZINC04904501

 MMsINC code: MMs01166748
Type: Neutral
Formula: C17H24N4O
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(N1CC(NCC1)C)CC
InChI:   InChI=1/C17H24N4O/c1-4-15(21-10-9-18-12(2)11-21)16-19-14-8-6-5-7-13(14)17(22)20(16)3/h5-8,12,15,18H,4,9-11H2,1-3H3/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.75532  SlogP: 1.8745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189655  Sterimol/B1: 2.45542  Sterimol/B2: 2.57176  Sterimol/B3: 6.81799
  Sterimol/B4: 7.21153  Sterimol/L: 15.451 
 
 Surface and Volume Properties
  Accessible surface: 540.044  Positive charged surface: 390.985  Negative charged surface: 149.058  Volume: 304
  Hydrophobic surface: 436.62  Hydrophilic surface: 103.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01166749
COMGENEX-ZINC04904501