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PUBCHEM-ZINC05885778

 MMsINC code: MMs03428890
Type: Ionized
Formula: C23H26N4O3+2
SMILES:   O=C1C(C(=O)c2[n+]3c([nH]c2C)cccc3)C(N(CC[NH+](C)C)C1=O)c1ccc
cc1
InChI:   InChI=1/C23H24N4O3/c1-15-19(26-12-8-7-11-17(26)24-15)21(28)18-20(16-9-5-4-6-10-16)27(14-13-25(2)3)23(30)22(18)29/h4-12,18,20H,13-14H2,1-3H3/p+2/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.29877  SlogP: 0.25332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788588  Sterimol/B1: 4.02264  Sterimol/B2: 4.65488  Sterimol/B3: 4.70071
  Sterimol/B4: 7.91286  Sterimol/L: 17.5833 
 
 Surface and Volume Properties
  Accessible surface: 676.918  Positive charged surface: 465.784  Negative charged surface: 211.134  Volume: 402.25
  Hydrophobic surface: 471.52  Hydrophilic surface: 205.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs03428889
PUBCHEM-ZINC05885778