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KEYORGANICS-ZINC04054362

MMsINC code: MMs02120174

Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)CN1CCN(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)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=193.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -6.16526  SlogP: 3.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360716  Sterimol/B1: 2.57117  Sterimol/B2: 4.00237  Sterimol/B3: 4.50386
  Sterimol/B4: 5.81992  Sterimol/L: 22.6952 
 
 Surface and Volume Properties
  Accessible surface: 702.863  Positive charged surface: 449.798  Negative charged surface: 253.065  Volume: 391
  Hydrophobic surface: 528.866  Hydrophilic surface: 173.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02120175
KEYORGANICS-ZINC04054362