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ANALYTICONDISCOVERY-ZINC04236223

 MMsINC code: MMs00032012
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)CC3CCCCC3)C2)=CC=C1NC(=O)CN(C)C
InChI:   InChI=1/C22H34N4O2/c1-24(2)15-21(27)23-19-8-9-20-18-10-17(13-26(20)22(19)28)12-25(14-18)11-16-6-4-3-5-7-16/h8-9,16-18H,3-7,10-15H2,1-2H3,(H,23,27)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=123.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -3.42368  SlogP: 1.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999  Sterimol/B1: 2.71931  Sterimol/B2: 5.00282  Sterimol/B3: 5.76491
  Sterimol/B4: 7.25674  Sterimol/L: 16.7177 
 
 Surface and Volume Properties
  Accessible surface: 647.408  Positive charged surface: 549.937  Negative charged surface: 97.471  Volume: 392.625
  Hydrophobic surface: 587.846  Hydrophilic surface: 59.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00032013
ANALYTICONDISCOVERY-ZINC04236223