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IBS-ZINC06624338

 MMsINC code: MMs01958386
Type: Neutral
Formula: C24H25N3O2
SMILES:   O=C1N(c2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)C)CC(C)C
InChI:   InChI=1/C24H25N3O2/c1-15(2)14-26-21-11-7-5-9-19(21)24(23(26)29)22-18(12-13-27(24)16(3)28)17-8-4-6-10-20(17)25-22/h4-11,15,25H,12-14H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -4.80266  SlogP: 4.13017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229595  Sterimol/B1: 2.46492  Sterimol/B2: 4.06087  Sterimol/B3: 7.18844
  Sterimol/B4: 8.11622  Sterimol/L: 15.9782 
 
 Surface and Volume Properties
  Accessible surface: 621.868  Positive charged surface: 386.495  Negative charged surface: 229.403  Volume: 377.875
  Hydrophobic surface: 537.917  Hydrophilic surface: 83.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.