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ENAMINE-ZINC03324107

 MMsINC code: MMs01371996
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)=112.704 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: 0.123605  Sterimol/B1: 2.42681  Sterimol/B2: 2.55942  Sterimol/B3: 5.99861
  Sterimol/B4: 9.4363  Sterimol/L: 16.5456 
 
 Surface and Volume Properties
  Accessible surface: 657.364  Positive charged surface: 507.765  Negative charged surface: 149.599  Volume: 388.875
  Hydrophobic surface: 518.234  Hydrophilic surface: 139.13
 
 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.