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COMGENEX-ZINC06722945

 MMsINC code: MMs01193613
Type: Neutral
Formula: C25H35N3O2
SMILES:   O=C(N(Cc1cc(NC(=O)C(C)C)ccc1N(C)C)C(CC)C)c1cc(ccc1)C
InChI:   InChI=1/C25H35N3O2/c1-8-19(5)28(25(30)20-11-9-10-18(4)14-20)16-21-15-22(26-24(29)17(2)3)12-13-23(21)27(6)7/h9-15,17,19H,8,16H2,1-7H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=405.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -5.06343  SlogP: 5.36282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200468  Sterimol/B1: 3.00017  Sterimol/B2: 4.47619  Sterimol/B3: 5.57505
  Sterimol/B4: 8.16048  Sterimol/L: 17.2412 
 
 Surface and Volume Properties
  Accessible surface: 667.144  Positive charged surface: 474.193  Negative charged surface: 192.951  Volume: 420.875
  Hydrophobic surface: 544.514  Hydrophilic surface: 122.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.