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CHEMBRIDGE-ZINC02931758

 MMsINC code: MMs00742092
Type: Neutral
Formula: C17H29NO
SMILES:   O(C(CCC(NCCCC)C)C)c1ccccc1C
InChI:   InChI=1/C17H29NO/c1-5-6-13-18-15(3)11-12-16(4)19-17-10-8-7-9-14(17)2/h7-10,15-16,18H,5-6,11-13H2,1-4H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -3.46483  SlogP: 4.32072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122166  Sterimol/B1: 3.44992  Sterimol/B2: 3.54575  Sterimol/B3: 5.55615
  Sterimol/B4: 5.57215  Sterimol/L: 17.7433 
 
 Surface and Volume Properties
  Accessible surface: 586.432  Positive charged surface: 415.117  Negative charged surface: 171.315  Volume: 305.25
  Hydrophobic surface: 514.11  Hydrophilic surface: 72.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00742093
CHEMBRIDGE-ZINC02931758