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COMGENEX-ZINC04780415

 MMsINC code: MMs01159546
Type: Neutral
Formula: C23H25N5O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NCCc1ncccc1)c1ncc(nc1)C
InChI:   InChI=1/C23H25N5O2/c1-18-15-27-21(16-26-18)23(30)28(17-19-7-3-2-4-8-19)14-11-22(29)25-13-10-20-9-5-6-12-24-20/h2-9,12,15-16H,10-11,13-14,17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -1.92159  SlogP: 2.83779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611257  Sterimol/B1: 2.3873  Sterimol/B2: 2.54387  Sterimol/B3: 4.93811
  Sterimol/B4: 10.7711  Sterimol/L: 19.7691 
 
 Surface and Volume Properties
  Accessible surface: 719.169  Positive charged surface: 491.876  Negative charged surface: 227.293  Volume: 400.875
  Hydrophobic surface: 626.002  Hydrophilic surface: 93.167
 
 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.