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PUBCHEM-ZINC03708013

 MMsINC code: MMs03052437
Type: Neutral
Formula: C17H22N4
SMILES:   [nH]1nc2NCCc2c1C1CCCN(C1)Cc1ccccc1
InChI:   InChI=1/C17H22N4/c1-2-5-13(6-3-1)11-21-10-4-7-14(12-21)16-15-8-9-18-17(15)20-19-16/h1-3,5-6,14H,4,7-12H2,(H2,18,19,20)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -2.39319  SlogP: 3.02367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820603  Sterimol/B1: 3.29943  Sterimol/B2: 3.49698  Sterimol/B3: 3.95283
  Sterimol/B4: 5.24605  Sterimol/L: 16.363 
 
 Surface and Volume Properties
  Accessible surface: 542.145  Positive charged surface: 406.027  Negative charged surface: 136.118  Volume: 290.625
  Hydrophobic surface: 421.643  Hydrophilic surface: 120.502
 
 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


MMs03052438
PUBCHEM-ZINC03708013