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COMGENEX-ZINC06663585

 MMsINC code: MMs01176724
Type: Tautomer
Formula: C23H29N3O3
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1nccn1C)C(CCc1ccccc1)C)(C)C
InChI:   InChI=1/C23H29N3O3/c1-17(10-11-18-8-6-5-7-9-18)26(16-21-24-12-13-25(21)4)22(28)20-14-19(27)15-23(2,3)29-20/h5-9,12-14,17H,10-11,15-16H2,1-4H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -3.72218  SlogP: 4.04747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207769  Sterimol/B1: 2.16063  Sterimol/B2: 4.0222  Sterimol/B3: 5.69351
  Sterimol/B4: 7.66475  Sterimol/L: 16.6702 
 
 Surface and Volume Properties
  Accessible surface: 626.507  Positive charged surface: 407.9  Negative charged surface: 218.606  Volume: 394
  Hydrophobic surface: 481.702  Hydrophilic surface: 144.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01176723
COMGENEX-ZINC06663585