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CHEMDIV-ZINC06733134

 MMsINC code: MMs01004657
Type: Neutral
Formula: C23H23N5O3
SMILES:   O=C1N(CCCCCC)C(=O)Nc2nc3cc(NC(=O)c4ccccc4)ccc3nc12
InChI:   InChI=1/C23H23N5O3/c1-2-3-4-8-13-28-22(30)19-20(27-23(28)31)26-18-14-16(11-12-17(18)25-19)24-21(29)15-9-6-5-7-10-15/h5-7,9-12,14H,2-4,8,13H2,1H3,(H,24,29)(H,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.63992  SlogP: 4.4501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308303  Sterimol/B1: 2.37227  Sterimol/B2: 3.80315  Sterimol/B3: 5.83156
  Sterimol/B4: 6.05017  Sterimol/L: 24.7288 
 
 Surface and Volume Properties
  Accessible surface: 721.922  Positive charged surface: 454.752  Negative charged surface: 267.17  Volume: 393.125
  Hydrophobic surface: 505.617  Hydrophilic surface: 216.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.