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CHEMDIV-ZINC04930671

 MMsINC code: MMs00969953
Type: Ionized
Formula: C22H29N4O2+
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCC[NH+]1CCC(CC1)C)cccc2
InChI:   InChI=1/C22H28N4O2/c1-15-8-12-26(13-9-15)11-5-10-23-22(28)19-14-17-20(25(19)2)16-6-3-4-7-18(16)24-21(17)27/h3-4,6-7,14-15H,5,8-13H2,1-2H3,(H,23,28)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -4.08547  SlogP: 2.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171392  Sterimol/B1: 3.2213  Sterimol/B2: 3.40671  Sterimol/B3: 3.78461
  Sterimol/B4: 5.91689  Sterimol/L: 22.5206 
 
 Surface and Volume Properties
  Accessible surface: 684.591  Positive charged surface: 497.428  Negative charged surface: 187.163  Volume: 384.5
  Hydrophobic surface: 519.35  Hydrophilic surface: 165.241
 
 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:


MMs00969952
CHEMDIV-ZINC04930671