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CHEMDIV-ZINC04938933

 MMsINC code: MMs00971622
Type: Ionized
Formula: C22H29N4O2+
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCC[NH+]1CCCCC1C)cccc2)C
InChI:   InChI=1/C22H28N4O2/c1-15-8-6-7-12-26(15)13-11-23-21(27)19-14-17-20(24(19)2)16-9-4-5-10-18(16)25(3)22(17)28/h4-5,9-10,14-15H,6-8,11-13H2,1-3H3,(H,23,27)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -3.5897  SlogP: 1.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524539  Sterimol/B1: 2.3753  Sterimol/B2: 3.27554  Sterimol/B3: 5.45829
  Sterimol/B4: 6.59419  Sterimol/L: 19.632 
 
 Surface and Volume Properties
  Accessible surface: 673.113  Positive charged surface: 497.555  Negative charged surface: 175.559  Volume: 386.75
  Hydrophobic surface: 552.742  Hydrophilic surface: 120.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00971621
CHEMDIV-ZINC04938933