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ANALYTICONDISCOVERY-ZINC04237268

 MMsINC code: MMs00033153
Type: Neutral
Formula: C24H23N5O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3nccnc3)C2)=CC=C1c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C24H23N5O3/c1-15(30)27-19-4-2-17(3-5-19)20-6-7-22-18-10-16(13-29(22)23(20)31)12-28(14-18)24(32)21-11-25-8-9-26-21/h2-9,11,16,18H,10,12-14H2,1H3,(H,27,30)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=163.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.48 g/mol  logS: -2.67347  SlogP: 2.3366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821259  Sterimol/B1: 3.94861  Sterimol/B2: 4.4715  Sterimol/B3: 6.03573
  Sterimol/B4: 6.23124  Sterimol/L: 16.8978 
 
 Surface and Volume Properties
  Accessible surface: 663.654  Positive charged surface: 475.128  Negative charged surface: 188.526  Volume: 397.5
  Hydrophobic surface: 541.484  Hydrophilic surface: 122.17
 
 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.