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NCID-ZINC04792400

 MMsINC code: MMs02406722
Type: Neutral
Formula: C17H29NO
SMILES:   OC(Cc1ccccc1)CN(C(CCCCC)C)C
InChI:   InChI=1/C17H29NO/c1-4-5-7-10-15(2)18(3)14-17(19)13-16-11-8-6-9-12-16/h6,8-9,11-12,15,17,19H,4-5,7,10,13-14H2,1-3H3/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -3.51711  SlogP: 3.49057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121776  Sterimol/B1: 2.49094  Sterimol/B2: 3.70876  Sterimol/B3: 4.2622
  Sterimol/B4: 7.74839  Sterimol/L: 15.2888 
 
 Surface and Volume Properties
  Accessible surface: 573.779  Positive charged surface: 416.938  Negative charged surface: 156.841  Volume: 302.375
  Hydrophobic surface: 503.744  Hydrophilic surface: 70.035
 
 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


MMs02406723
NCID-ZINC04792400