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CHEMDIV-ZINC06901168

 MMsINC code: MMs01059122
Type: Neutral
Formula: C23H31N3O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)NCc2cccnc2)c1C)C)CC
InChI:   InChI=1/C23H31N3O3/c1-4-29-23(28)21-12-16(2)26(17(21)3)15-18-7-9-20(10-8-18)22(27)25-14-19-6-5-11-24-13-19/h5-6,11-13,18,20H,4,7-10,14-15H2,1-3H3,(H,25,27)/t18-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -2.52889  SlogP: 4.33224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788562  Sterimol/B1: 2.52014  Sterimol/B2: 3.28317  Sterimol/B3: 5.60722
  Sterimol/B4: 9.07551  Sterimol/L: 19.7904 
 
 Surface and Volume Properties
  Accessible surface: 726.917  Positive charged surface: 523.555  Negative charged surface: 203.362  Volume: 403.875
  Hydrophobic surface: 603.729  Hydrophilic surface: 123.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.