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CHEMDIV-ZINC00223911

 MMsINC code: MMs00844161
Type: Neutral
Formula: C20H30N2O3
SMILES:   OC(=O)C1(CCC(C(=O)Nc2ccc(N(CC)CC)cc2)C1(C)C)C
InChI:   InChI=1/C20H30N2O3/c1-6-22(7-2)15-10-8-14(9-11-15)21-17(23)16-12-13-20(5,18(24)25)19(16,3)4/h8-11,16H,6-7,12-13H2,1-5H3,(H,21,23)(H,24,25)/t16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -3.66396  SlogP: 3.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603583  Sterimol/B1: 2.30493  Sterimol/B2: 3.3248  Sterimol/B3: 4.34114
  Sterimol/B4: 6.53467  Sterimol/L: 16.8896 
 
 Surface and Volume Properties
  Accessible surface: 605.591  Positive charged surface: 411.562  Negative charged surface: 194.029  Volume: 354.375
  Hydrophobic surface: 407.012  Hydrophilic surface: 198.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00844162
CHEMDIV-ZINC00223911