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ENAMINE-ZINC06657758

 MMsINC code: MMs01694931
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCCC1CN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)\C=C\c1oc(cc1)C
InChI:   InChI=1/C22H23N3O4/c1-15-8-9-16(29-15)10-11-21(26)25(13-17-5-4-12-28-17)14-20-23-19-7-3-2-6-18(19)22(27)24-20/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,23,24,27)/b11-10+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=67.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.29173  SlogP: 3.08242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140504  Sterimol/B1: 2.52594  Sterimol/B2: 3.2719  Sterimol/B3: 5.74746
  Sterimol/B4: 9.35186  Sterimol/L: 16.6889 
 
 Surface and Volume Properties
  Accessible surface: 695.575  Positive charged surface: 447.391  Negative charged surface: 248.184  Volume: 377.375
  Hydrophobic surface: 578.154  Hydrophilic surface: 117.421
 
 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.