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IBS-ZINC02102496

 MMsINC code: MMs01785368
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(c2ccc(cc2C)C)C3=O)CCC1
InChI:   InChI=1/C24H23N3O3/c1-13-9-10-17(14(2)12-13)27-21(28)19-18-8-5-11-26(18)24(20(19)22(27)29)15-6-3-4-7-16(15)25-23(24)30/h3-4,6-7,9-10,12,18-20H,5,8,11H2,1-2H3,(H,25,30)/t18-,19+,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.88242  SlogP: 3.04614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156365  Sterimol/B1: 3.10739  Sterimol/B2: 3.3094  Sterimol/B3: 5.39711
  Sterimol/B4: 6.13199  Sterimol/L: 17.2906 
 
 Surface and Volume Properties
  Accessible surface: 590.359  Positive charged surface: 357.511  Negative charged surface: 232.847  Volume: 369.875
  Hydrophobic surface: 498.622  Hydrophilic surface: 91.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.