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ANALYTICONDISCOVERY-ZINC08300334

 MMsINC code: MMs00041625
Type: Neutral
Formula: C24H23N5O4
SMILES:   O(CC(=O)N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3NC(=O)c1cncnc1)c1ccccc
1
InChI:   InChI=1/C24H23N5O4/c30-21-7-6-20(27-24(32)18-9-25-15-26-10-18)23-17-8-16(12-29(21)23)11-28(13-17)22(31)14-33-19-4-2-1-3-5-19/h1-7,9-10,15-17H,8,11-14H2,(H,27,32)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=129.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.479 g/mol  logS: -4.03559  SlogP: 1.3737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25305  Sterimol/B1: 4.37723  Sterimol/B2: 4.51079  Sterimol/B3: 5.58592
  Sterimol/B4: 9.18009  Sterimol/L: 14.9785 
 
 Surface and Volume Properties
  Accessible surface: 684.761  Positive charged surface: 444.512  Negative charged surface: 240.249  Volume: 407.25
  Hydrophobic surface: 514.848  Hydrophilic surface: 169.913
 
 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.