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ANALYTICONDISCOVERY-ZINC04270798

 MMsINC code: MMs00035142
Type: Ionized
Formula: C18H25N4O4+
SMILES:   O(C(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CC[NH2+]CC1)C
InChI:   InChI=1/C18H24N4O4/c1-26-18(25)15-12-21(16(23)14-3-2-6-20-11-14)9-10-22(15)17(24)13-4-7-19-8-5-13/h2-3,6,11,13,15,19H,4-5,7-10,12H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -0.84188  SlogP: -1.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145148  Sterimol/B1: 2.44138  Sterimol/B2: 2.52609  Sterimol/B3: 5.90175
  Sterimol/B4: 9.38131  Sterimol/L: 15.6256 
 
 Surface and Volume Properties
  Accessible surface: 606.87  Positive charged surface: 488.057  Negative charged surface: 118.813  Volume: 345
  Hydrophobic surface: 457.58  Hydrophilic surface: 149.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00035141
ANALYTICONDISCOVERY-ZINC04270798