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ENAMINE-ZINC03185647

 MMsINC code: MMs01299297
Type: Neutral
Formula: C27H29N2O3+
SMILES:   O(CC)c1ccc(cc1)C1(O)N(C2=[N+](c3c(CC2)cccc3)C1C)c1ccc(OC)cc1
InChI:   InChI=1/C27H29N2O3/c1-4-32-24-14-10-21(11-15-24)27(30)19(2)28-25-8-6-5-7-20(25)9-18-26(28)29(27)22-12-16-23(31-3)17-13-22/h5-8,10-17,19,30H,4,9,18H2,1-3H3/q+1/t19-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.54 g/mol  logS: -5.86036  SlogP: 5.14807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177839  Sterimol/B1: 2.08492  Sterimol/B2: 2.98539  Sterimol/B3: 5.81716
  Sterimol/B4: 12.3073  Sterimol/L: 17.2468 
 
 Surface and Volume Properties
  Accessible surface: 707.521  Positive charged surface: 479.726  Negative charged surface: 227.796  Volume: 427.375
  Hydrophobic surface: 625.477  Hydrophilic surface: 82.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.