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COMGENEX-ZINC06695982

 MMsINC code: MMs01187707
Type: Neutral
Formula: C22H31N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)CC)C(=O)NC(C)C
InChI:   InChI=1/C22H31N3O4/c1-5-19(26)24-12-10-22(11-13-24)25(18(14-29-22)20(27)23-15(2)3)21(28)17-9-7-6-8-16(17)4/h6-9,15,18H,5,10-14H2,1-4H3,(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.90146  SlogP: 2.08932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116277  Sterimol/B1: 2.81811  Sterimol/B2: 4.64036  Sterimol/B3: 4.81561
  Sterimol/B4: 6.23668  Sterimol/L: 16.7644 
 
 Surface and Volume Properties
  Accessible surface: 613.864  Positive charged surface: 445.466  Negative charged surface: 168.398  Volume: 389.125
  Hydrophobic surface: 502.89  Hydrophilic surface: 110.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.