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ASINEX-ZINC03893786

 MMsINC code: MMs00292177
Type: Neutral
Formula: C17H25N3O
SMILES:   O=C(NCCCn1ccnc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C17H25N3O/c21-16(19-2-1-4-20-5-3-18-12-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H,19,21)/t13-,14+,15-,17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.407 g/mol  logS: -3.65532  SlogP: 2.8722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849836  Sterimol/B1: 2.6994  Sterimol/B2: 3.45437  Sterimol/B3: 4.14397
  Sterimol/B4: 5.61389  Sterimol/L: 16.093 
 
 Surface and Volume Properties
  Accessible surface: 539.741  Positive charged surface: 437.375  Negative charged surface: 102.366  Volume: 291.375
  Hydrophobic surface: 473.234  Hydrophilic surface: 66.507
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.