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COMGENEX-ZINC06773265

 MMsINC code: MMs01205161
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)C(C)(C)C)C(=O)NC1CC1
InChI:   InChI=1/C24H33N3O4/c1-16-6-5-7-17(14-16)21(29)27-19(20(28)25-18-8-9-18)15-31-24(27)10-12-26(13-11-24)22(30)23(2,3)4/h5-7,14,18-19H,8-13,15H2,1-4H3,(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.20296  SlogP: 2.47942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104495  Sterimol/B1: 2.05625  Sterimol/B2: 3.99325  Sterimol/B3: 4.31994
  Sterimol/B4: 10.2121  Sterimol/L: 16.5301 
 
 Surface and Volume Properties
  Accessible surface: 657.048  Positive charged surface: 451.404  Negative charged surface: 205.644  Volume: 413.5
  Hydrophobic surface: 516.16  Hydrophilic surface: 140.888
 
 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.