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ENAMINE-ZINC03610809

 MMsINC code: MMs01523939
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C1N(CC(=O)NCCC(C)C)C(=O)NC1(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H25N3O3/c1-14(2)11-12-22-18(25)13-24-19(26)21(3,23-20(24)27)17-10-6-8-15-7-4-5-9-16(15)17/h4-10,14H,11-13H2,1-3H3,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.73947  SlogP: 3.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545821  Sterimol/B1: 3.31663  Sterimol/B2: 4.32018  Sterimol/B3: 4.4748
  Sterimol/B4: 5.99607  Sterimol/L: 18.8956 
 
 Surface and Volume Properties
  Accessible surface: 639.762  Positive charged surface: 400.013  Negative charged surface: 230.753  Volume: 357.25
  Hydrophobic surface: 462.512  Hydrophilic surface: 177.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.