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NCID-ZINC05012924

 MMsINC code: MMs02428209
Type: Ionized
Formula: C30H46N4O2+2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCCC[NH+](CC)CC)ccc2NCCCC[NH+](CC)
CC
InChI:   InChI=1/C30H44N4O2/c1-5-33(6-2)21-13-11-19-31-25-17-18-26(32-20-12-14-22-34(7-3)8-4)28-27(25)29(35)23-15-9-10-16-24(23)30(28)36/h9-10,15-18,31-32H,5-8,11-14,19-22H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.724 g/mol  logS: -5.34084  SlogP: 2.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238987  Sterimol/B1: 2.07979  Sterimol/B2: 2.48499  Sterimol/B3: 5.65001
  Sterimol/B4: 12.9943  Sterimol/L: 25.5622 
 
 Surface and Volume Properties
  Accessible surface: 926.128  Positive charged surface: 705.443  Negative charged surface: 220.685  Volume: 534.5
  Hydrophobic surface: 737.943  Hydrophilic surface: 188.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02428208
NCID-ZINC05012924