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IFLAB-ZINC05255936

 MMsINC code: MMs02085677
Type: Neutral
Formula: C15H22N6O
SMILES:   O(C)c1ccc(cc1Nc1nc(nc(n1)NCC)NCC)C
InChI:   InChI=1/C15H22N6O/c1-5-16-13-19-14(17-6-2)21-15(20-13)18-11-9-10(3)7-8-12(11)22-4/h7-9H,5-6H2,1-4H3,(H3,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.382 g/mol  logS: -4.64738  SlogP: 2.79582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656896  Sterimol/B1: 2.08505  Sterimol/B2: 2.43242  Sterimol/B3: 4.90421
  Sterimol/B4: 11.4985  Sterimol/L: 15.0569 
 
 Surface and Volume Properties
  Accessible surface: 579.968  Positive charged surface: 448.094  Negative charged surface: 131.874  Volume: 302.625
  Hydrophobic surface: 406.352  Hydrophilic surface: 173.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.