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COMGENEX-ZINC06773691

 MMsINC code: MMs01205637
Type: Tautomer
Formula: C24H29N3O3
SMILES:   o1c(ccc1C(=O)NCC(C)C)CN1CCn2c(ccc2)C1c1cc(OC)ccc1
InChI:   InChI=1/C24H29N3O3/c1-17(2)15-25-24(28)22-10-9-20(30-22)16-27-13-12-26-11-5-8-21(26)23(27)18-6-4-7-19(14-18)29-3/h4-11,14,17,23H,12-13,15-16H2,1-3H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.26287  SlogP: 4.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144465  Sterimol/B1: 2.93752  Sterimol/B2: 6.10937  Sterimol/B3: 6.1733
  Sterimol/B4: 7.06848  Sterimol/L: 16.5038 
 
 Surface and Volume Properties
  Accessible surface: 719.187  Positive charged surface: 501.087  Negative charged surface: 218.1  Volume: 408.75
  Hydrophobic surface: 591.567  Hydrophilic surface: 127.62
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01205636
COMGENEX-ZINC06773691