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COMGENEX-ZINC06677706

 MMsINC code: MMs01180211
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C(C(=O)N(Cc1nccn1C)C1CCCc2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C24H27N3O2/c1-26-16-15-25-22(26)17-27(21-14-8-12-18-9-6-7-13-20(18)21)24(28)23(29-2)19-10-4-3-5-11-19/h3-7,9-11,13,15-16,21,23H,8,12,14,17H2,1-2H3/t21-,23+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.33437  SlogP: 5.03057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295281  Sterimol/B1: 3.44209  Sterimol/B2: 4.76684  Sterimol/B3: 5.20621
  Sterimol/B4: 8.59149  Sterimol/L: 14.1387 
 
 Surface and Volume Properties
  Accessible surface: 600.336  Positive charged surface: 435.428  Negative charged surface: 164.908  Volume: 389.875
  Hydrophobic surface: 553.873  Hydrophilic surface: 46.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.