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COMGENEX-ZINC06663495

 MMsINC code: MMs01176634
Type: Tautomer
Formula: C24H29N3O3
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1[nH]ccn1)C1CCC(CC1)c1ccccc1)(C)C
InChI:   InChI=1/C24H29N3O3/c1-24(2)15-20(28)14-21(30-24)23(29)27(16-22-25-12-13-26-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-7,12-14,18-19H,8-11,15-16H2,1-2H3,(H,25,26)/t18-,19-

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Potential Energy
Epot(MMFF94)=86.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.44312  SlogP: 4.383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0920185  Sterimol/B1: 2.02119  Sterimol/B2: 2.98052  Sterimol/B3: 5.59851
  Sterimol/B4: 9.28652  Sterimol/L: 18.3625 
 
 Surface and Volume Properties
  Accessible surface: 677.152  Positive charged surface: 448.099  Negative charged surface: 229.053  Volume: 403.25
  Hydrophobic surface: 528.428  Hydrophilic surface: 148.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01176633
COMGENEX-ZINC06663495