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COMGENEX-ZINC04374630

 MMsINC code: MMs01133658
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C(CC)(C)C)Cc1ccc(cc1)C(=O)NC(CC)C
InChI:   InChI=1/C25H32N2O3/c1-6-17(3)26-24(29)19-10-8-18(9-11-19)15-27-21-14-20(25(4,5)7-2)12-13-22(21)30-16-23(27)28/h8-14,17H,6-7,15-16H2,1-5H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.98522  SlogP: 5.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105409  Sterimol/B1: 2.75637  Sterimol/B2: 3.5597  Sterimol/B3: 5.83863
  Sterimol/B4: 9.24214  Sterimol/L: 15.7059 
 
 Surface and Volume Properties
  Accessible surface: 703.107  Positive charged surface: 460.963  Negative charged surface: 242.145  Volume: 418.375
  Hydrophobic surface: 526.747  Hydrophilic surface: 176.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.