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PUBCHEM-ZINC03708031

 MMsINC code: MMs03052455
Type: Neutral
Formula: C17H22N4
SMILES:   [nH]1nc2NCCc2c1C1N(CCCC1)Cc1ccccc1
InChI:   InChI=1/C17H22N4/c1-2-6-13(7-3-1)12-21-11-5-4-8-15(21)16-14-9-10-18-17(14)20-19-16/h1-3,6-7,15H,4-5,8-12H2,(H2,18,19,20)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -2.65893  SlogP: 3.46677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106569  Sterimol/B1: 2.69584  Sterimol/B2: 3.34313  Sterimol/B3: 3.57433
  Sterimol/B4: 7.34321  Sterimol/L: 14.9662 
 
 Surface and Volume Properties
  Accessible surface: 522.221  Positive charged surface: 381.791  Negative charged surface: 140.429  Volume: 289
  Hydrophobic surface: 418.669  Hydrophilic surface: 103.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03052456
PUBCHEM-ZINC03708031