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ASINEX-ZINC04475821

 MMsINC code: MMs00339609
Type: Tautomer
Formula: C17H25N5
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C17H25N5/c1-17(2,3)22-16(18-19-20-22)15(14-10-6-4-7-11-14)21-12-8-5-9-13-21/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.422 g/mol  logS: -2.43642  SlogP: 3.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231557  Sterimol/B1: 2.34975  Sterimol/B2: 3.30331  Sterimol/B3: 5.92893
  Sterimol/B4: 8.86389  Sterimol/L: 12.2556 
 
 Surface and Volume Properties
  Accessible surface: 522.795  Positive charged surface: 332.755  Negative charged surface: 157.619  Volume: 309.625
  Hydrophobic surface: 457.021  Hydrophilic surface: 65.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00339608
ASINEX-ZINC04475821