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ASINEX-ZINC00334543

MMsINC code: MMs00120094

Type: Neutral
Formula: C14H23N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)N(CC)CC)C
InChI:   InChI=1/C14H23N5O2/c1-6-18(7-2)13-15-11-10(19(13)8-9(3)4)12(20)16-14(21)17(11)5/h9H,6-8H2,1-5H3,(H,16,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.371 g/mol  logS: -2.70864  SlogP: 1.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223499  Sterimol/B1: 2.49195  Sterimol/B2: 2.79769  Sterimol/B3: 5.52377
  Sterimol/B4: 7.63365  Sterimol/L: 12.5561 
 
 Surface and Volume Properties
  Accessible surface: 514.526  Positive charged surface: 377.732  Negative charged surface: 136.795  Volume: 289
  Hydrophobic surface: 303.002  Hydrophilic surface: 211.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.