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PUBCHEM-ZINC02048727

 MMsINC code: MMs02865895
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1cc(NCCC(CC)CN2C(=O)c3c(cccc3)C2=O)c2ncccc2c1
InChI:   InChI=1/C24H25N3O3/c1-3-16(15-27-23(28)19-8-4-5-9-20(19)24(27)29)10-12-25-21-14-18(30-2)13-17-7-6-11-26-22(17)21/h4-9,11,13-14,16,25H,3,10,12,15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.28498  SlogP: 4.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117621  Sterimol/B1: 2.42584  Sterimol/B2: 3.34571  Sterimol/B3: 5.03123
  Sterimol/B4: 10.5832  Sterimol/L: 16.2586 
 
 Surface and Volume Properties
  Accessible surface: 693.955  Positive charged surface: 464.882  Negative charged surface: 223.418  Volume: 396.75
  Hydrophobic surface: 564.845  Hydrophilic surface: 129.11
 
 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.