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CHEMDIV-ZINC06796490

 MMsINC code: MMs01025397
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)N2CCC(CC2)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-17-11-15-25(16-12-17)20(27)10-6-14-26-22-19(9-5-13-24-22)29-21(23(26)28)18-7-3-2-4-8-18/h2-5,7-9,13,17,21H,6,10-12,14-16H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -3.92086  SlogP: 3.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05526  Sterimol/B1: 3.359  Sterimol/B2: 3.97735  Sterimol/B3: 4.14424
  Sterimol/B4: 7.42696  Sterimol/L: 19.2985 
 
 Surface and Volume Properties
  Accessible surface: 677.73  Positive charged surface: 475.908  Negative charged surface: 201.822  Volume: 385
  Hydrophobic surface: 579.502  Hydrophilic surface: 98.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.