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COMGENEX-ZINC00746602

 MMsINC code: MMs01127136
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CC)ccc1N1CCCC1
InChI:   InChI=1/C22H27N3O2/c1-3-21(26)24-18-11-12-20(25-13-7-8-14-25)19(15-18)22(27)23-16(2)17-9-5-4-6-10-17/h4-6,9-12,15-16H,3,7-8,13-14H2,1-2H3,(H,23,27)(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.51713  SlogP: 4.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084064  Sterimol/B1: 2.63009  Sterimol/B2: 3.09894  Sterimol/B3: 4.41005
  Sterimol/B4: 10.4696  Sterimol/L: 15.9932 
 
 Surface and Volume Properties
  Accessible surface: 660.361  Positive charged surface: 456.316  Negative charged surface: 204.045  Volume: 373.125
  Hydrophobic surface: 542.652  Hydrophilic surface: 117.709
 
 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.