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ENAMINE-ZINC06822687

 MMsINC code: MMs01700505
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NCC(=O)Nc1c(cc(cc1C)C)C)CN1c2c(CC1C)cccc2
InChI:   InChI=1/C22H27N3O2/c1-14-9-15(2)22(16(3)10-14)24-20(26)12-23-21(27)13-25-17(4)11-18-7-5-6-8-19(18)25/h5-10,17H,11-13H2,1-4H3,(H,23,27)(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.78723  SlogP: 3.11773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443889  Sterimol/B1: 2.52611  Sterimol/B2: 3.68729  Sterimol/B3: 4.89918
  Sterimol/B4: 6.0301  Sterimol/L: 20.0774 
 
 Surface and Volume Properties
  Accessible surface: 678.275  Positive charged surface: 443.761  Negative charged surface: 234.513  Volume: 373
  Hydrophobic surface: 580.737  Hydrophilic surface: 97.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.