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COMGENEX-ZINC00735225

 MMsINC code: MMs01125714
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-4-15(2)23-22(27)20-13-19(24-16(3)26)9-10-21(20)25-12-11-17-7-5-6-8-18(17)14-25/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,27)(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.47583  SlogP: 4.00237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13803  Sterimol/B1: 2.51103  Sterimol/B2: 2.77871  Sterimol/B3: 5.82606
  Sterimol/B4: 10.5282  Sterimol/L: 16.7628 
 
 Surface and Volume Properties
  Accessible surface: 666.241  Positive charged surface: 443.247  Negative charged surface: 222.994  Volume: 373.375
  Hydrophobic surface: 547.913  Hydrophilic surface: 118.328
 
 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.