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KEYORGANICS-ZINC01399758

 MMsINC code: MMs02105688
Type: Ionized
Formula: C17H23N4O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccn1)c1ccccc1
InChI:   InChI=1/C17H22N4O2/c22-15(14-23-16-5-2-1-3-6-16)13-20-9-11-21(12-10-20)17-18-7-4-8-19-17/h1-8,15,22H,9-14H2/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -2.48141  SlogP: -0.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287303  Sterimol/B1: 3.24042  Sterimol/B2: 3.62146  Sterimol/B3: 3.6875
  Sterimol/B4: 3.80746  Sterimol/L: 20.6955 
 
 Surface and Volume Properties
  Accessible surface: 594.744  Positive charged surface: 464.628  Negative charged surface: 130.116  Volume: 316.75
  Hydrophobic surface: 507.973  Hydrophilic surface: 86.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02105687
KEYORGANICS-ZINC01399758