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ACROSORGANICS-ZINC04272034

 MMsINC code: MMs00017771
Type: Neutral
Formula: C29H33N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\C=C\C=C\C=C/1\N(c2c(cccc2)C\
1(C)C)C)C
InChI:   InChI=1/C29H33N2/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6/h7-21H,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.597 g/mol  logS: -7.63589  SlogP: 6.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018242  Sterimol/B1: 2.38788  Sterimol/B2: 3.16764  Sterimol/B3: 4.8675
  Sterimol/B4: 6.13331  Sterimol/L: 23.5377 
 
 Surface and Volume Properties
  Accessible surface: 760.389  Positive charged surface: 486.332  Negative charged surface: 274.057  Volume: 448.5
  Hydrophobic surface: 687.8  Hydrophilic surface: 72.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.