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CHEMDIV-ZINC02934171

 MMsINC code: MMs00893958
Type: Neutral
Formula: C24H29N3O4
SMILES:   O1c2c(N(CC(=O)N3CCN(CC3)c3cc(OC)ccc3)C(=O)C1CC)cc(cc2)C
InChI:   InChI=1/C24H29N3O4/c1-4-21-24(29)27(20-14-17(2)8-9-22(20)31-21)16-23(28)26-12-10-25(11-13-26)18-6-5-7-19(15-18)30-3/h5-9,14-15,21H,4,10-13,16H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.67065  SlogP: 2.85642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579557  Sterimol/B1: 2.33044  Sterimol/B2: 3.63901  Sterimol/B3: 3.95341
  Sterimol/B4: 9.46952  Sterimol/L: 19.7808 
 
 Surface and Volume Properties
  Accessible surface: 707.232  Positive charged surface: 499.261  Negative charged surface: 207.971  Volume: 412.25
  Hydrophobic surface: 597.657  Hydrophilic surface: 109.575
 
 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.