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NANOSIN-ZINC03898758

 MMsINC code: MMs02203525
Type: Neutral
Formula: C22H32N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)N\N=C\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C22H32N4O/c1-3-26(4-2)20-7-5-16(6-8-20)15-23-25-21(27)24-22-12-17-9-18(13-22)11-19(10-17)14-22/h5-8,15,17-19H,3-4,9-14H2,1-2H3,(H2,24,25,27)/b23-15+/t17-,18+,19-,22-

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Potential Energy
Epot(MMFF94)=82.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -5.01978  SlogP: 4.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042683  Sterimol/B1: 2.49499  Sterimol/B2: 2.56231  Sterimol/B3: 5.02362
  Sterimol/B4: 7.82054  Sterimol/L: 19.2633 
 
 Surface and Volume Properties
  Accessible surface: 670.276  Positive charged surface: 498.793  Negative charged surface: 171.483  Volume: 379.5
  Hydrophobic surface: 527.94  Hydrophilic surface: 142.336
 
 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.