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ANALYTICONDISCOVERY-ZINC05441291

 MMsINC code: MMs00038450
Type: Neutral
Formula: C24H23N5O4
SMILES:   O(C)c1ccc(cc1)C(=O)N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3NC(=O)c1cnc
nc1
InChI:   InChI=1/C24H23N5O4/c1-33-19-4-2-16(3-5-19)24(32)28-11-15-8-17(13-28)22-20(6-7-21(30)29(22)12-15)27-23(31)18-9-25-14-26-10-18/h2-7,9-10,14-15,17H,8,11-13H2,1H3,(H,27,31)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=151.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.479 g/mol  logS: -4.00915  SlogP: 1.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127268  Sterimol/B1: 2.77053  Sterimol/B2: 3.86654  Sterimol/B3: 5.32951
  Sterimol/B4: 6.82679  Sterimol/L: 20.0502 
 
 Surface and Volume Properties
  Accessible surface: 670.46  Positive charged surface: 470.671  Negative charged surface: 199.788  Volume: 403.875
  Hydrophobic surface: 506.117  Hydrophilic surface: 164.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.