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ANALYTICONDISCOVERY-ZINC03842127

 MMsINC code: MMs00028910
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2ccc(N(C)C)cc2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C23H26N4O3/c1-25(2)18-10-8-17(9-11-18)22(29)26-12-13-27-20(15-26)21(28)24-19(23(27)30)14-16-6-4-3-5-7-16/h3-11,19-20H,12-15H2,1-2H3,(H,24,28)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -3.71863  SlogP: 1.14667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734386  Sterimol/B1: 2.3498  Sterimol/B2: 3.01238  Sterimol/B3: 4.79753
  Sterimol/B4: 8.99895  Sterimol/L: 17.1866 
 
 Surface and Volume Properties
  Accessible surface: 666.782  Positive charged surface: 466.94  Negative charged surface: 199.842  Volume: 391.625
  Hydrophobic surface: 557.952  Hydrophilic surface: 108.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.