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ACROSORGANICS-ZINC04272033

 MMsINC code: MMs00017770
Type: Neutral
Formula: C27H31N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\C=C\C=C/1\N(c2c(cccc2)C\1(C)
C)C)C
InChI:   InChI=1/C27H31N2/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6/h7-19H,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.559 g/mol  logS: -6.50317  SlogP: 6.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271404  Sterimol/B1: 2.36631  Sterimol/B2: 3.12055  Sterimol/B3: 4.89253
  Sterimol/B4: 6.18129  Sterimol/L: 21.1248 
 
 Surface and Volume Properties
  Accessible surface: 695.66  Positive charged surface: 451.993  Negative charged surface: 243.667  Volume: 418.5
  Hydrophobic surface: 622.855  Hydrophilic surface: 72.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.