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NCID-ZINC01648061

 MMsINC code: MMs02288364
Type: Neutral
Formula: C30H40N4+2
SMILES:   [nH+]1c2c(cccc2)c(NCCCCCCCCCC[n+]2c3c(cccc3)c(N)cc2C)cc1C
InChI:   InChI=1/C30H38N4/c1-23-21-29(26-16-9-11-17-28(26)33-23)32-19-13-7-5-3-4-6-8-14-20-34-24(2)22-27(31)25-15-10-12-18-30(25)34/h9-12,15-18,21-22,31H,3-8,13-14,19-20H2,1-2H3,(H,32,33)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.678 g/mol  logS: -7.21361  SlogP: 6.79294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033827  Sterimol/B1: 2.23372  Sterimol/B2: 3.53831  Sterimol/B3: 6.69995
  Sterimol/B4: 8.39249  Sterimol/L: 26.7524 
 
 Surface and Volume Properties
  Accessible surface: 877.335  Positive charged surface: 631.224  Negative charged surface: 235.303  Volume: 496.5
  Hydrophobic surface: 767.819  Hydrophilic surface: 109.516
 
 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


MMs02288365
NCID-ZINC01648061