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IBS-ZINC04777152

 MMsINC code: MMs01892729
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)N2CC(CC(C2)C)C)C1
InChI:   InChI=1/C23H29N3O3/c1-14-7-15(2)13-26(12-14)23-24-11-18-19(25-23)8-17(9-20(18)27)16-5-6-21(28-3)22(10-16)29-4/h5-6,10-11,14-15,17H,7-9,12-13H2,1-4H3/t14-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.30289  SlogP: 3.88877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100377  Sterimol/B1: 2.01457  Sterimol/B2: 4.38958  Sterimol/B3: 5.00804
  Sterimol/B4: 8.7878  Sterimol/L: 18.5194 
 
 Surface and Volume Properties
  Accessible surface: 687.902  Positive charged surface: 548.875  Negative charged surface: 139.028  Volume: 390.625
  Hydrophobic surface: 566.834  Hydrophilic surface: 121.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.