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IBS-ZINC02137401

 MMsINC code: MMs01794138
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1cc(ccc1OC)CN1C(=O)C2(N(CCc3c2[nH]c2c3cccc2)C1=O)C
InChI:   InChI=1/C23H23N3O4/c1-23-20-16(15-6-4-5-7-17(15)24-20)10-11-26(23)22(28)25(21(23)27)13-14-8-9-18(29-2)19(12-14)30-3/h4-9,12,24H,10-11,13H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.51896  SlogP: 3.99867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248271  Sterimol/B1: 2.35864  Sterimol/B2: 2.81301  Sterimol/B3: 6.6866
  Sterimol/B4: 8.71254  Sterimol/L: 13.4471 
 
 Surface and Volume Properties
  Accessible surface: 654.678  Positive charged surface: 461.234  Negative charged surface: 188.031  Volume: 380.75
  Hydrophobic surface: 552.501  Hydrophilic surface: 102.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.