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PUBCHEM-ZINC00968629

 MMsINC code: MMs02746209
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C1NN=C(C(C1)C)c1ccc(N2CCN(CC2)C(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C23H26N4O2/c1-17-15-21(28)24-25-23(17)19-7-9-20(10-8-19)26-11-13-27(14-12-26)22(29)16-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3,(H,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.1557  SlogP: 2.43797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551682  Sterimol/B1: 2.3929  Sterimol/B2: 3.22663  Sterimol/B3: 4.531
  Sterimol/B4: 6.5742  Sterimol/L: 21.8244 
 
 Surface and Volume Properties
  Accessible surface: 678.247  Positive charged surface: 447.15  Negative charged surface: 231.097  Volume: 383.25
  Hydrophobic surface: 521.563  Hydrophilic surface: 156.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.