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CHEMBRIDGE-ZINC00635410

 MMsINC code: MMs00637214
Type: Neutral
Formula: C23H23N3O3
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)ccc(O)c2CN1CC(CCC1)C
InChI:   InChI=1/C23H23N3O3/c1-14-5-4-10-26(12-14)13-17-20(27)9-8-15-11-16(23(28)29-21(15)17)22-24-18-6-2-3-7-19(18)25-22/h2-3,6-9,11,14,27H,4-5,10,12-13H2,1H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.26543  SlogP: 4.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380724  Sterimol/B1: 2.60209  Sterimol/B2: 3.33123  Sterimol/B3: 3.90002
  Sterimol/B4: 8.54169  Sterimol/L: 19.1131 
 
 Surface and Volume Properties
  Accessible surface: 641.362  Positive charged surface: 422.137  Negative charged surface: 219.224  Volume: 371.875
  Hydrophobic surface: 506.279  Hydrophilic surface: 135.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00637215
CHEMBRIDGE-ZINC00635410