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IFLAB-ZINC04583370

 MMsINC code: MMs02061260
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)c1nnc(N2CCN(CC2)C(=O)C(Oc2ccccc2)C)cc1
InChI:   InChI=1/C21H27N5O3/c1-17(29-18-5-3-2-4-6-18)21(27)26-11-9-24(10-12-26)19-7-8-20(23-22-19)25-13-15-28-16-14-25/h2-8,17H,9-16H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=228.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.27573  SlogP: 1.4293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614422  Sterimol/B1: 2.59802  Sterimol/B2: 4.00307  Sterimol/B3: 5.31923
  Sterimol/B4: 6.61021  Sterimol/L: 19.9502 
 
 Surface and Volume Properties
  Accessible surface: 682.786  Positive charged surface: 488.367  Negative charged surface: 194.419  Volume: 381.25
  Hydrophobic surface: 552.88  Hydrophilic surface: 129.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.