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ANALYTICONDISCOVERY-ZINC03842047

 MMsINC code: MMs00028831
Type: Neutral
Formula: C25H27N5O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2ccc(N(C)C)cc2)C(=O)NC1Cc1c2c([nH]c1)cc
cc2
InChI:   InChI=1/C25H27N5O3/c1-28(2)18-9-7-16(8-10-18)24(32)29-11-12-30-22(15-29)23(31)27-21(25(30)33)13-17-14-26-20-6-4-3-5-19(17)20/h3-10,14,21-22,26H,11-13,15H2,1-2H3,(H,27,31)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.523 g/mol  logS: -4.00853  SlogP: 1.62797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657788  Sterimol/B1: 2.66153  Sterimol/B2: 3.84767  Sterimol/B3: 4.39309
  Sterimol/B4: 9.56033  Sterimol/L: 16.8058 
 
 Surface and Volume Properties
  Accessible surface: 695.038  Positive charged surface: 481.949  Negative charged surface: 210.27  Volume: 420.875
  Hydrophobic surface: 539.028  Hydrophilic surface: 156.01
 
 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.