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ANALYTICONDISCOVERY-ZINC05413549

 MMsINC code: MMs00036722
Type: Neutral
Formula: C15H22N4O2
SMILES:   O=C1N2C(C3CC(C2)CNC3)=CC=C1NC(=O)CN(C)C
InChI:   InChI=1/C15H22N4O2/c1-18(2)9-14(20)17-12-3-4-13-11-5-10(6-16-7-11)8-19(13)15(12)21/h3-4,10-11,16H,5-9H2,1-2H3,(H,17,20)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=110.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.367 g/mol  logS: -1.11836  SlogP: -0.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614958  Sterimol/B1: 2.4579  Sterimol/B2: 3.54101  Sterimol/B3: 3.98001
  Sterimol/B4: 6.36106  Sterimol/L: 15.4521 
 
 Surface and Volume Properties
  Accessible surface: 518.266  Positive charged surface: 438.062  Negative charged surface: 80.2039  Volume: 281.75
  Hydrophobic surface: 425.586  Hydrophilic surface: 92.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00036723
ANALYTICONDISCOVERY-ZINC05413549