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CHEMDIV-ZINC06737877

 MMsINC code: MMs01006143
Type: Neutral
Formula: C23H23N3O3
SMILES:   O1CCN(CC1)c1c2c3c(noc3-c3c(cccc3)C2=O)c(N2CCCCC2)c1
InChI:   InChI=1/C23H23N3O3/c27-22-15-6-2-3-7-16(15)23-20-19(22)17(26-10-12-28-13-11-26)14-18(21(20)24-29-23)25-8-4-1-5-9-25/h2-3,6-7,14H,1,4-5,8-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.60085  SlogP: 3.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932646  Sterimol/B1: 2.93251  Sterimol/B2: 3.59951  Sterimol/B3: 3.64604
  Sterimol/B4: 9.26772  Sterimol/L: 16.5885 
 
 Surface and Volume Properties
  Accessible surface: 625.248  Positive charged surface: 448.141  Negative charged surface: 171.571  Volume: 363.125
  Hydrophobic surface: 534.103  Hydrophilic surface: 91.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.