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ANALYTICONDISCOVERY-ZINC08297071

 MMsINC code: MMs00039701
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CC(NC(=O)c1n(ccc1)C)C2
InChI:   InChI=1/C24H22N4O3/c1-27-11-5-8-20(27)22(29)25-17-13-21-23(30)26-19-10-9-16(15-6-3-2-4-7-15)12-18(19)24(31)28(21)14-17/h2-12,17,21H,13-14H2,1H3,(H,25,29)(H,26,30)/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.98356  SlogP: 3.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168767  Sterimol/B1: 2.61835  Sterimol/B2: 3.18444  Sterimol/B3: 3.7571
  Sterimol/B4: 8.44803  Sterimol/L: 21.1136 
 
 Surface and Volume Properties
  Accessible surface: 678.689  Positive charged surface: 396.074  Negative charged surface: 272.775  Volume: 390.625
  Hydrophobic surface: 528.371  Hydrophilic surface: 150.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.