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ENAMINE-ZINC06849255

 MMsINC code: MMs01705275
Type: Neutral
Formula: C22H25N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)N(C3CC3)C=3CCCCC=3)C2=O)c2c1cccc2
InChI:   InChI=1/C22H25N3O4/c26-19(25(16-10-11-16)15-6-2-1-3-7-15)14-24-20(27)22(23-21(24)28)12-13-29-18-9-5-4-8-17(18)22/h4-6,8-9,16H,1-3,7,10-14H2,(H,23,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.02338  SlogP: 2.9766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533494  Sterimol/B1: 3.1025  Sterimol/B2: 3.50709  Sterimol/B3: 4.83101
  Sterimol/B4: 7.35604  Sterimol/L: 17.315 
 
 Surface and Volume Properties
  Accessible surface: 637.55  Positive charged surface: 429.366  Negative charged surface: 208.184  Volume: 373.125
  Hydrophobic surface: 502.403  Hydrophilic surface: 135.147
 
 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.