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CHEMDIV-ZINC06796598

 MMsINC code: MMs01025429
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2c(cccc2C)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C25H25N3O3/c1-17-9-6-10-18(2)22(17)27-21(29)14-8-16-28-24-20(13-7-15-26-24)31-23(25(28)30)19-11-4-3-5-12-19/h3-7,9-13,15,23H,8,14,16H2,1-2H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.90228  SlogP: 4.67954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652905  Sterimol/B1: 2.43331  Sterimol/B2: 3.63104  Sterimol/B3: 4.73639
  Sterimol/B4: 8.21717  Sterimol/L: 19.7751 
 
 Surface and Volume Properties
  Accessible surface: 702.688  Positive charged surface: 441.086  Negative charged surface: 261.602  Volume: 404.125
  Hydrophobic surface: 627.712  Hydrophilic surface: 74.976
 
 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: no related molecules available.