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IBS-ZINC02111707

 MMsINC code: MMs01787711
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C1=O)C1CCCCCC1)C
InChI:   InChI=1/C23H29N3O3/c1-23-21-17(18-13-16(29-2)9-10-19(18)24-21)11-12-26(23)20(27)14-25(22(23)28)15-7-5-3-4-6-8-15/h9-10,13,15,24H,3-8,11-12,14H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.63108  SlogP: 3.65287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096553  Sterimol/B1: 2.24044  Sterimol/B2: 3.52349  Sterimol/B3: 6.17381
  Sterimol/B4: 6.6816  Sterimol/L: 17.848 
 
 Surface and Volume Properties
  Accessible surface: 636.079  Positive charged surface: 458.246  Negative charged surface: 172.156  Volume: 383.125
  Hydrophobic surface: 543.444  Hydrophilic surface: 92.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.