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ENAMINE-ZINC03437551

 MMsINC code: MMs01441706
Type: Tautomer
Formula: C21H24N2O3
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NCC(N1CCCCC1)c1occc1
InChI:   InChI=1/C21H24N2O3/c1-15-16-8-3-4-9-18(16)26-20(15)21(24)22-14-17(19-10-7-13-25-19)23-11-5-2-6-12-23/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3,(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.46124  SlogP: 4.38672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911593  Sterimol/B1: 2.22439  Sterimol/B2: 3.17285  Sterimol/B3: 5.35856
  Sterimol/B4: 7.93118  Sterimol/L: 17.2436 
 
 Surface and Volume Properties
  Accessible surface: 630.743  Positive charged surface: 409.549  Negative charged surface: 215.755  Volume: 348
  Hydrophobic surface: 588.207  Hydrophilic surface: 42.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01441705
ENAMINE-ZINC03437551