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LOPAC-ZINC01655706

 MMsINC code: MMs02125537
Type: Neutral
Formula: C30H40N4+2
SMILES:   [n+]1(c2c(cccc2)c(N)cc1C)CCCCCCCCCC[n+]1c2c(cccc2)c(N)cc1C
InChI:   InChI=1/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.678 g/mol  logS: -7.03204  SlogP: 6.70304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196004  Sterimol/B1: 2.31867  Sterimol/B2: 2.81278  Sterimol/B3: 4.0299
  Sterimol/B4: 8.43928  Sterimol/L: 24.9204 
 
 Surface and Volume Properties
  Accessible surface: 829.218  Positive charged surface: 576.622  Negative charged surface: 241.567  Volume: 492.125
  Hydrophobic surface: 689.481  Hydrophilic surface: 139.737
 
 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: 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.