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CHEMDIV-ZINC02721492

 MMsINC code: MMs00886293
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H29N3O4/c1-5-13-26-18-10-7-6-9-17(18)25-21(26)11-8-12-24-23(27)16-14-19(28-2)22(30-4)20(15-16)29-3/h6-7,9-10,14-15H,5,8,11-13H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.3878  SlogP: 4.10107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989932  Sterimol/B1: 2.06653  Sterimol/B2: 4.84481  Sterimol/B3: 5.58496
  Sterimol/B4: 8.65849  Sterimol/L: 19.6483 
 
 Surface and Volume Properties
  Accessible surface: 745.799  Positive charged surface: 561.455  Negative charged surface: 184.344  Volume: 410.75
  Hydrophobic surface: 637.047  Hydrophilic surface: 108.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.