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KEYORGANICS-ZINC04023888

 MMsINC code: MMs02116496
Type: Neutral
Formula: C18H18N4O3
SMILES:   OC=1N2C(c3c(CC2)cccc3)C(C(=O)Nc2[nH]nc(c2)C)C(=O)C=1
InChI:   InChI=1/C18H18N4O3/c1-10-8-14(21-20-10)19-18(25)16-13(23)9-15(24)22-7-6-11-4-2-3-5-12(11)17(16)22/h2-5,8-9,16-17,24H,6-7H2,1H3,(H2,19,20,21,25)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=64.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -2.96985  SlogP: 1.94979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.301796  Sterimol/B1: 3.29438  Sterimol/B2: 3.7539  Sterimol/B3: 5.36414
  Sterimol/B4: 7.88229  Sterimol/L: 12.6804 
 
 Surface and Volume Properties
  Accessible surface: 536.056  Positive charged surface: 336.191  Negative charged surface: 199.865  Volume: 307.5
  Hydrophobic surface: 367.892  Hydrophilic surface: 168.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02116498
KEYORGANICS-ZINC04023888


MMs02116497
KEYORGANICS-ZINC04023888