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NCID-ZINC01574759

 MMsINC code: MMs02233795
Type: Neutral
Formula: C21H26N4O4
SMILES:   O1CCN(CC1)CCN(C(=O)\C=C\c1ccccc1)C=1N(C)C(=O)N(C)C(=O)C=1
InChI:   InChI=1/C21H26N4O4/c1-22-18(16-20(27)23(2)21(22)28)25(11-10-24-12-14-29-15-13-24)19(26)9-8-17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3/b9-8+

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Potential Energy
Epot(MMFF94)=79.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.0855  SlogP: 1.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888498  Sterimol/B1: 2.17868  Sterimol/B2: 5.7856  Sterimol/B3: 6.72516
  Sterimol/B4: 6.76916  Sterimol/L: 18.0253 
 
 Surface and Volume Properties
  Accessible surface: 673.062  Positive charged surface: 474.141  Negative charged surface: 198.921  Volume: 383.625
  Hydrophobic surface: 561.125  Hydrophilic surface: 111.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02233796
NCID-ZINC01574759