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PUBCHEM-ZINC02972449

 MMsINC code: MMs02970037
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1cc(ccc1)C(=O)NCC(N1CCN(CC1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C25H28N4O2/c1-31-23-11-5-7-20(17-23)25(30)27-19-24(21-8-6-12-26-18-21)29-15-13-28(14-16-29)22-9-3-2-4-10-22/h2-12,17-18,24H,13-16,19H2,1H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.85963  SlogP: 3.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105379  Sterimol/B1: 3.44876  Sterimol/B2: 4.64037  Sterimol/B3: 6.42689
  Sterimol/B4: 8.27217  Sterimol/L: 16.8517 
 
 Surface and Volume Properties
  Accessible surface: 709.021  Positive charged surface: 494.413  Negative charged surface: 214.608  Volume: 414
  Hydrophobic surface: 630.923  Hydrophilic surface: 78.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02970038
PUBCHEM-ZINC02972449