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IFLAB-ZINC04272083

 MMsINC code: MMs02033019
Type: Neutral
Formula: C24H25N3O3
SMILES:   O=C(C(=O)NCc1ccc(cc1)C)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C24H25N3O3/c1-17-8-10-18(11-9-17)14-25-24(30)23(29)20-15-27(21-7-3-2-6-19(20)21)16-22(28)26-12-4-5-13-26/h2-3,6-11,15H,4-5,12-14,16H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.90705  SlogP: 3.60402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357027  Sterimol/B1: 3.30521  Sterimol/B2: 4.12381  Sterimol/B3: 4.65371
  Sterimol/B4: 7.87322  Sterimol/L: 21.1577 
 
 Surface and Volume Properties
  Accessible surface: 729.775  Positive charged surface: 459.977  Negative charged surface: 264.484  Volume: 397.375
  Hydrophobic surface: 614.735  Hydrophilic surface: 115.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.