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PUBCHEM-ZINC06382608

 MMsINC code: MMs03697912
Type: Neutral
Formula: C17H22N4O
SMILES:   O=C(N)C1CCCN(C1)Cc1cn[nH]c1-c1ccc(cc1)C
InChI:   InChI=1/C17H22N4O/c1-12-4-6-13(7-5-12)16-15(9-19-20-16)11-21-8-2-3-14(10-21)17(18)22/h4-7,9,14H,2-3,8,10-11H2,1H3,(H2,18,22)(H,19,20)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -3.14889  SlogP: 2.34882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187022  Sterimol/B1: 2.25917  Sterimol/B2: 3.54722  Sterimol/B3: 3.68242
  Sterimol/B4: 9.48047  Sterimol/L: 12.1666 
 
 Surface and Volume Properties
  Accessible surface: 538.968  Positive charged surface: 383.125  Negative charged surface: 155.843  Volume: 300.5
  Hydrophobic surface: 374.697  Hydrophilic surface: 164.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03697913
PUBCHEM-ZINC06382608