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NCID-ZINC01574053

 MMsINC code: MMs02233310
Type: Tautomer
Formula: C30H46N6+4
SMILES:   [nH+]1c2c(ccc3c2ccc2c3[nH+]c(cc2NCC[NH+](CC)CC)C)c(NCC[NH+](
CC)CC)cc1C
InChI:   InChI=1/C30H42N6/c1-7-35(8-2)17-15-31-27-19-21(5)33-29-23-12-14-26-28(32-16-18-36(9-3)10-4)20-22(6)34-30(26)24(23)11-13-25(27)29/h11-14,19-20H,7-10,15-18H2,1-6H3,(H,31,33)(H,32,34)/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.74 g/mol  logS: -5.6666  SlogP: 2.06444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232759  Sterimol/B1: 2.47688  Sterimol/B2: 5.34323  Sterimol/B3: 5.53578
  Sterimol/B4: 7.34707  Sterimol/L: 25.7734 
 
 Surface and Volume Properties
  Accessible surface: 918.135  Positive charged surface: 678.185  Negative charged surface: 219.235  Volume: 538.25
  Hydrophobic surface: 739.491  Hydrophilic surface: 178.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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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Parent related molecule:


MMs02233309
NCID-ZINC01574053