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COMGENEX-ZINC06801345

 MMsINC code: MMs01210684
Type: Ionized
Formula: C23H26N3O2+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1cc(ccc1)C)C(=O)NC1CC1
InChI:   InChI=1/C23H25N3O2/c1-16-4-2-5-17(14-16)22-20-6-3-11-25(20)12-13-26(22)15-19-9-10-21(28-19)23(27)24-18-7-8-18/h2-6,9-11,14,18,22H,7-8,12-13,15H2,1H3,(H,24,27)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -4.48365  SlogP: 3.09812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274281  Sterimol/B1: 2.13408  Sterimol/B2: 2.4207  Sterimol/B3: 6.65863
  Sterimol/B4: 10.1071  Sterimol/L: 15.0888 
 
 Surface and Volume Properties
  Accessible surface: 637.283  Positive charged surface: 422.034  Negative charged surface: 215.249  Volume: 385.875
  Hydrophobic surface: 529.784  Hydrophilic surface: 107.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01210683
COMGENEX-ZINC06801345