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CHEMDIV-ZINC06782338

 MMsINC code: MMs01022350
Type: Ionized
Formula: C22H29N4O2+
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCC[NH+]1CCCCCC1
InChI:   InChI=1/C22H28N4O2/c27-21(23-12-8-15-24-13-5-1-2-6-14-24)17-26-19-10-4-3-9-18(19)25-16-7-11-20(25)22(26)28/h3-4,7,9-11,16H,1-2,5-6,8,12-15,17H2,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -3.12115  SlogP: 1.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422709  Sterimol/B1: 2.7331  Sterimol/B2: 3.09828  Sterimol/B3: 4.68739
  Sterimol/B4: 8.00176  Sterimol/L: 19.0956 
 
 Surface and Volume Properties
  Accessible surface: 671.532  Positive charged surface: 461.525  Negative charged surface: 210.007  Volume: 386.125
  Hydrophobic surface: 561.39  Hydrophilic surface: 110.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01022349
CHEMDIV-ZINC06782338