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ANALYTICONDISCOVERY-ZINC04236150

 MMsINC code: MMs00031922
Type: Neutral
Formula: C23H21N5O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccccc3)C2)=CC=C1NC(=O)c1nccnc1
InChI:   InChI=1/C23H21N5O3/c29-21(19-11-24-8-9-25-19)26-18-6-7-20-17-10-15(13-28(20)23(18)31)12-27(14-17)22(30)16-4-2-1-3-5-16/h1-9,11,15,17H,10,12-14H2,(H,26,29)/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=171.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.453 g/mol  logS: -2.69255  SlogP: 1.6085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129957  Sterimol/B1: 2.47456  Sterimol/B2: 3.79906  Sterimol/B3: 4.56822
  Sterimol/B4: 9.73274  Sterimol/L: 15.9912 
 
 Surface and Volume Properties
  Accessible surface: 640.519  Positive charged surface: 451.518  Negative charged surface: 189.002  Volume: 378.375
  Hydrophobic surface: 521.704  Hydrophilic surface: 118.815
 
 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.