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ANALYTICONDISCOVERY-ZINC05409742

 MMsINC code: MMs00036407
Type: Neutral
Formula: C23H30N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)CC2CCCCC2)C(NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C23H30N4O4/c1-29-18-9-7-16(8-10-18)23(28)24-19-13-30-22-20(14-31-21(19)22)27-12-17(25-26-27)11-15-5-3-2-4-6-15/h7-10,12,15,19-22H,2-6,11,13-14H2,1H3,(H,24,28)/t19-,20-,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=102.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.79822  SlogP: 2.64227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290089  Sterimol/B1: 2.16884  Sterimol/B2: 3.34158  Sterimol/B3: 3.63211
  Sterimol/B4: 9.15548  Sterimol/L: 21.6042 
 
 Surface and Volume Properties
  Accessible surface: 740.312  Positive charged surface: 535.914  Negative charged surface: 204.398  Volume: 408
  Hydrophobic surface: 617.892  Hydrophilic surface: 122.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.