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PUBCHEM-ZINC06069477

 MMsINC code: MMs03522375
Type: Ionized
Formula: C23H29N4O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCCC[NH+](C)C)C
InChI:   InChI=1/C23H28N4O/c1-14-17-9-11-25-23(24-10-6-12-27(3)4)21(17)15(2)20-18-13-16(28-5)7-8-19(18)26-22(14)20/h7-9,11,13,26H,6,10,12H2,1-5H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.00896  SlogP: 3.44124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249913  Sterimol/B1: 2.67086  Sterimol/B2: 3.28494  Sterimol/B3: 3.52389
  Sterimol/B4: 11.7462  Sterimol/L: 17.783 
 
 Surface and Volume Properties
  Accessible surface: 683.307  Positive charged surface: 524.924  Negative charged surface: 135.219  Volume: 393.875
  Hydrophobic surface: 576.201  Hydrophilic surface: 107.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03522374
PUBCHEM-ZINC06069477