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KEYORGANICS-ZINC04054362

 MMsINC code: MMs02120175
Type: Ionized
Formula: C22H29N4O3+
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H28N4O3/c1-3-17(2)18-4-6-19(7-5-18)23-22(27)16-24-12-14-25(15-13-24)20-8-10-21(11-9-20)26(28)29/h4-11,17H,3,12-16H2,1-2H3,(H,23,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -6.14087  SlogP: 2.4519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297275  Sterimol/B1: 2.90178  Sterimol/B2: 4.16811  Sterimol/B3: 4.6814
  Sterimol/B4: 4.82618  Sterimol/L: 24.2613 
 
 Surface and Volume Properties
  Accessible surface: 718.894  Positive charged surface: 468.995  Negative charged surface: 249.899  Volume: 398.5
  Hydrophobic surface: 529.669  Hydrophilic surface: 189.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02120174
KEYORGANICS-ZINC04054362