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PUBCHEM-ZINC04238858

 MMsINC code: MMs03106453
Type: Neutral
Formula: C23H23N5O2
SMILES:   O(C)c1ccc(cc1)C1=Nc2c(nc(nc2)NCC)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C23H23N5O2/c1-3-24-23-25-15-19-21(27-23)28(14-13-16-7-5-4-6-8-16)22(29)20(26-19)17-9-11-18(30-2)12-10-17/h4-12,15H,3,13-14H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -5.67264  SlogP: 3.62707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252771  Sterimol/B1: 2.51554  Sterimol/B2: 3.072  Sterimol/B3: 3.11065
  Sterimol/B4: 12.178  Sterimol/L: 18.4843 
 
 Surface and Volume Properties
  Accessible surface: 711.441  Positive charged surface: 502.682  Negative charged surface: 208.759  Volume: 389
  Hydrophobic surface: 598.943  Hydrophilic surface: 112.498
 
 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.