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CHEMBRIDGE-ZINC04018859

 MMsINC code: MMs00759499
Type: Ionized
Formula: C19H28N5O2+
SMILES:   O=C(N)C1([NH+]2CCCCC2)CCN(CC1)C(NC(=O)c1ccccc1)=N
InChI:   InChI=1/C19H27N5O2/c20-17(26)19(24-11-5-2-6-12-24)9-13-23(14-10-19)18(21)22-16(25)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H2,20,26)(H2,21,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.3129  SlogP: -0.26013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11016  Sterimol/B1: 3.11451  Sterimol/B2: 3.87872  Sterimol/B3: 5.16689
  Sterimol/B4: 6.02403  Sterimol/L: 17.8663 
 
 Surface and Volume Properties
  Accessible surface: 617.349  Positive charged surface: 427.471  Negative charged surface: 189.878  Volume: 359.25
  Hydrophobic surface: 430.591  Hydrophilic surface: 186.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00759498
CHEMBRIDGE-ZINC04018859