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CHEMDIV-ZINC02965226

 MMsINC code: MMs00899279
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCCN1CCC(CC1)C
InChI:   InChI=1/C22H30N4O2/c1-17-4-6-19(7-5-17)20-8-9-22(28)26(24-20)16-21(27)23-12-3-13-25-14-10-18(2)11-15-25/h4-9,18H,3,10-16H2,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=90.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.63324  SlogP: 2.33572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251576  Sterimol/B1: 2.09414  Sterimol/B2: 3.33342  Sterimol/B3: 3.7265
  Sterimol/B4: 9.08151  Sterimol/L: 22.6922 
 
 Surface and Volume Properties
  Accessible surface: 725.647  Positive charged surface: 503.815  Negative charged surface: 221.832  Volume: 391.5
  Hydrophobic surface: 603.669  Hydrophilic surface: 121.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00899280
CHEMDIV-ZINC02965226