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ASINEX-ZINC04386776

 MMsINC code: MMs00331445
Type: Neutral
Formula: C17H26N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)NCCCn1ccnc1
InChI:   InChI=1/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/t13-,14+,15-,17-

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Potential Energy
Epot(MMFF94)=16.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -2.92515  SlogP: 2.8076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633316  Sterimol/B1: 2.99897  Sterimol/B2: 3.81257  Sterimol/B3: 4.04842
  Sterimol/B4: 4.74211  Sterimol/L: 17.8437 
 
 Surface and Volume Properties
  Accessible surface: 563.477  Positive charged surface: 469.145  Negative charged surface: 94.3324  Volume: 303.375
  Hydrophobic surface: 474.11  Hydrophilic surface: 89.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.