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ANALYTICONDISCOVERY-ZINC04277701

 MMsINC code: MMs00035246
Type: Neutral
Formula: C24H23N5O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3nccnc3)C2)=CC=C1NC(=O)Cc1ccccc1
InChI:   InChI=1/C24H23N5O3/c30-22(11-16-4-2-1-3-5-16)27-19-6-7-21-18-10-17(14-29(21)24(19)32)13-28(15-18)23(31)20-12-25-8-9-26-20/h1-9,12,17-18H,10-11,13-15H2,(H,27,30)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=178.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.48 g/mol  logS: -2.75402  SlogP: 1.53737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140614  Sterimol/B1: 3.00212  Sterimol/B2: 5.83897  Sterimol/B3: 5.84899
  Sterimol/B4: 6.4205  Sterimol/L: 15.9025 
 
 Surface and Volume Properties
  Accessible surface: 678.964  Positive charged surface: 489.347  Negative charged surface: 189.617  Volume: 397.125
  Hydrophobic surface: 574.205  Hydrophilic surface: 104.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.