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PUBCHEM-ZINC04630608

 MMsINC code: MMs03143283
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCc1ccncc1)c1ncc(nc1)C
InChI:   InChI=1/C23H25N5O2/c1-18-15-26-21(17-25-18)23(30)28(13-9-19-5-3-2-4-6-19)14-10-22(29)27-16-20-7-11-24-12-8-20/h2-8,11-12,15,17H,9-10,13-14,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -1.76867  SlogP: 2.83779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476576  Sterimol/B1: 2.21306  Sterimol/B2: 3.22448  Sterimol/B3: 3.73162
  Sterimol/B4: 12.079  Sterimol/L: 18.8813 
 
 Surface and Volume Properties
  Accessible surface: 723.182  Positive charged surface: 505.295  Negative charged surface: 217.887  Volume: 400.125
  Hydrophobic surface: 617.998  Hydrophilic surface: 105.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.