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COMGENEX-ZINC06837153

 MMsINC code: MMs01215541
Type: Tautomer
Formula: C24H29N3O3
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1cc(OC)ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H29N3O3/c1-29-19-6-4-5-18(15-19)21(22-17-26-23-8-3-2-7-20(22)23)16-24(28)25-9-10-27-11-13-30-14-12-27/h2-8,15,17,21,26H,9-14,16H2,1H3,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -3.64651  SlogP: 3.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918649  Sterimol/B1: 2.43424  Sterimol/B2: 2.61794  Sterimol/B3: 5.88272
  Sterimol/B4: 10.4151  Sterimol/L: 19.5522 
 
 Surface and Volume Properties
  Accessible surface: 723.786  Positive charged surface: 541.901  Negative charged surface: 179.54  Volume: 406.875
  Hydrophobic surface: 627.863  Hydrophilic surface: 95.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01215540
COMGENEX-ZINC06837153