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ENAMINE-ZINC05827853

 MMsINC code: MMs01641771
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(C)c1cc2c(N=C(NC2=O)CN(C(=O)CC2C3CC(C2)CC3)CC)cc1OC
InChI:   InChI=1/C22H29N3O4/c1-4-25(21(26)9-15-8-13-5-6-14(15)7-13)12-20-23-17-11-19(29-3)18(28-2)10-16(17)22(27)24-20/h10-11,13-15H,4-9,12H2,1-3H3,(H,23,24,27)/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -5.78237  SlogP: 3.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109386  Sterimol/B1: 2.42985  Sterimol/B2: 2.56512  Sterimol/B3: 6.19386
  Sterimol/B4: 9.04858  Sterimol/L: 18.0024 
 
 Surface and Volume Properties
  Accessible surface: 684.196  Positive charged surface: 527.88  Negative charged surface: 156.316  Volume: 388.375
  Hydrophobic surface: 546.731  Hydrophilic surface: 137.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.