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ENAMINE-ZINC05825131

 MMsINC code: MMs01641252
Type: Neutral
Formula: C23H32NO3+
SMILES:   O(CC(O)C[NH+]1CCCC1c1ccc(OC)cc1)c1ccccc1C(C)C
InChI:   InChI=1/C23H31NO3/c1-17(2)21-7-4-5-9-23(21)27-16-19(25)15-24-14-6-8-22(24)18-10-12-20(26-3)13-11-18/h4-5,7,9-13,17,19,22,25H,6,8,14-16H2,1-3H3/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.513 g/mol  logS: -4.66779  SlogP: 3.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134159  Sterimol/B1: 3.16485  Sterimol/B2: 4.37431  Sterimol/B3: 6.99258
  Sterimol/B4: 8.26966  Sterimol/L: 16.9323 
 
 Surface and Volume Properties
  Accessible surface: 699.035  Positive charged surface: 518.242  Negative charged surface: 180.794  Volume: 398.125
  Hydrophobic surface: 620.018  Hydrophilic surface: 79.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01641253
ENAMINE-ZINC05825131