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ENAMINE-ZINC02647214

 MMsINC code: MMs01272975
Type: Neutral
Formula: C17H26N2O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCCC
InChI:   InChI=1/C17H26N2O3/c1-5-11-18-17(21)15(12(3)4)19-16(20)13-7-9-14(10-8-13)22-6-2/h7-10,12,15H,5-6,11H2,1-4H3,(H,18,21)(H,19,20)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -3.3409  SlogP: 2.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417313  Sterimol/B1: 2.36392  Sterimol/B2: 3.20453  Sterimol/B3: 3.73669
  Sterimol/B4: 8.32056  Sterimol/L: 19.1211 
 
 Surface and Volume Properties
  Accessible surface: 608.229  Positive charged surface: 415.582  Negative charged surface: 192.647  Volume: 319.875
  Hydrophobic surface: 459.587  Hydrophilic surface: 148.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.