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NCID-ZINC05543643

 MMsINC code: MMs02473043
Type: Ionized
Formula: C24H41N6O2+
SMILES:   O=C1N(CC(NC2CCCCC2)C[NH2+]C2CCCCC2)C(=O)N(c2ncn(c12)CC)CC
InChI:   InChI=1/C24H40N6O2/c1-3-28-17-26-22-21(28)23(31)30(24(32)29(22)4-2)16-20(27-19-13-9-6-10-14-19)15-25-18-11-7-5-8-12-18/h17-20,25,27H,3-16H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.632 g/mol  logS: -3.79452  SlogP: 2.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232104  Sterimol/B1: 2.49745  Sterimol/B2: 4.42425  Sterimol/B3: 6.98306
  Sterimol/B4: 9.09274  Sterimol/L: 17.2794 
 
 Surface and Volume Properties
  Accessible surface: 746.282  Positive charged surface: 607.622  Negative charged surface: 138.66  Volume: 462.125
  Hydrophobic surface: 640.149  Hydrophilic surface: 106.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02473042
NCID-ZINC05543643