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PUBCHEM-ZINC01551828

 MMsINC code: MMs02814260
Type: Neutral
Formula: C23H23N5O
SMILES:   O(CCC)C=1N2CC(N=C2c2c(n(nc2)-c2ccccc2)N=1)Cc1ccccc1
InChI:   InChI=1/C23H23N5O/c1-2-13-29-23-26-22-20(15-24-28(22)19-11-7-4-8-12-19)21-25-18(16-27(21)23)14-17-9-5-3-6-10-17/h3-12,15,18H,2,13-14,16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -5.22941  SlogP: 3.97347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301617  Sterimol/B1: 2.55122  Sterimol/B2: 2.96454  Sterimol/B3: 3.11431
  Sterimol/B4: 10.2148  Sterimol/L: 18.3705 
 
 Surface and Volume Properties
  Accessible surface: 687.188  Positive charged surface: 447.32  Negative charged surface: 239.869  Volume: 383.75
  Hydrophobic surface: 615.893  Hydrophilic surface: 71.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.