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LOPAC-ZINC03871824

 MMsINC code: MMs02125938
Type: Neutral
Formula: C34H48N4+2
SMILES:   [n+]1(c2c(cccc2)c(N)cc1C)CCCCCCCCCCCCCC[n+]1c2c(cccc2)c(N)cc
1C
InChI:   InChI=1/C34H46N4/c1-27-25-31(35)29-19-13-15-21-33(29)37(27)23-17-11-9-7-5-3-4-6-8-10-12-18-24-38-28(2)26-32(36)30-20-14-16-22-34(30)38/h13-16,19-22,25-26,35-36H,3-12,17-18,23-24H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.786 g/mol  logS: -9.09292  SlogP: 8.26344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140004  Sterimol/B1: 2.31965  Sterimol/B2: 2.86145  Sterimol/B3: 4.01119
  Sterimol/B4: 8.44316  Sterimol/L: 29.756 
 
 Surface and Volume Properties
  Accessible surface: 948.8  Positive charged surface: 681.504  Negative charged surface: 256.267  Volume: 560.5
  Hydrophobic surface: 808.607  Hydrophilic surface: 140.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.