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ACROSORGANICS-ZINC04272031

 MMsINC code: MMs00017768
Type: Neutral
Formula: C31H42N3+
SMILES:   [N+](CC)(CC)=C1C=CC(C=C1)=C(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)
cc1
InChI:   InChI=1/C31H42N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-24H,7-12H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.698 g/mol  logS: -7.23909  SlogP: 6.61749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142245  Sterimol/B1: 2.48785  Sterimol/B2: 2.90095  Sterimol/B3: 6.6729
  Sterimol/B4: 13.8654  Sterimol/L: 15.6479 
 
 Surface and Volume Properties
  Accessible surface: 834.361  Positive charged surface: 587.937  Negative charged surface: 243.178  Volume: 510.375
  Hydrophobic surface: 668.651  Hydrophilic surface: 165.71
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.