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PUBCHEM-ZINC04781598

 MMsINC code: MMs03170747
Type: Ionized
Formula: C23H29N4O2+
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C(N2CC([NH2+]CC2)C)CC)cc1
InChI:   InChI=1/C23H28N4O2/c1-4-21(26-14-13-24-16(2)15-26)22-25-20-8-6-5-7-19(20)23(28)27(22)17-9-11-18(29-3)12-10-17/h5-12,16,21,24H,4,13-15H2,1-3H3/p+1/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.60517  SlogP: 2.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282334  Sterimol/B1: 2.34731  Sterimol/B2: 5.16227  Sterimol/B3: 7.10771
  Sterimol/B4: 7.68317  Sterimol/L: 15.5993 
 
 Surface and Volume Properties
  Accessible surface: 662.608  Positive charged surface: 484.02  Negative charged surface: 178.588  Volume: 399.625
  Hydrophobic surface: 543.255  Hydrophilic surface: 119.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs03170746
PUBCHEM-ZINC04781598