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ENAMINE-ZINC06880458

 MMsINC code: MMs01708855
Type: Neutral
Formula: C22H23N3O3
SMILES:   o1c2c(nc1CCC(=O)Nc1ccccc1C(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C22H23N3O3/c26-20(13-14-21-25-18-11-5-6-12-19(18)28-21)24-17-10-4-3-9-16(17)22(27)23-15-7-1-2-8-15/h3-6,9-12,15H,1-2,7-8,13-14H2,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.86214  SlogP: 4.07147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355088  Sterimol/B1: 3.04435  Sterimol/B2: 3.34693  Sterimol/B3: 3.77056
  Sterimol/B4: 9.19516  Sterimol/L: 19.7228 
 
 Surface and Volume Properties
  Accessible surface: 684.31  Positive charged surface: 444.116  Negative charged surface: 240.194  Volume: 366.375
  Hydrophobic surface: 587.516  Hydrophilic surface: 96.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.