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ENAMINE-ZINC03463440

 MMsINC code: MMs01458327
Type: Neutral
Formula: C24H29N3O3
SMILES:   O=C1N(CC(=O)N(CC)c2c3c(ccc2)cccc3)C(=O)NC12CCCCCCC2
InChI:   InChI=1/C24H29N3O3/c1-2-26(20-14-10-12-18-11-6-7-13-19(18)20)21(28)17-27-22(29)24(25-23(27)30)15-8-4-3-5-9-16-24/h6-7,10-14H,2-5,8-9,15-17H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -6.6316  SlogP: 4.2276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117172  Sterimol/B1: 2.531  Sterimol/B2: 4.21648  Sterimol/B3: 5.68191
  Sterimol/B4: 7.28508  Sterimol/L: 16.7652 
 
 Surface and Volume Properties
  Accessible surface: 646.636  Positive charged surface: 409.494  Negative charged surface: 229.631  Volume: 397.5
  Hydrophobic surface: 531.312  Hydrophilic surface: 115.324
 
 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.