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NCID-ZINC01645679

 MMsINC code: MMs02286474
Type: Neutral
Formula: C14H18N4O2
SMILES:   OC(=O)c1ccc(cc1)\C=N\N(C)C=1NCCCCN=1
InChI:   InChI=1/C14H18N4O2/c1-18(14-15-8-2-3-9-16-14)17-10-11-4-6-12(7-5-11)13(19)20/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)(H,19,20)/b17-10+

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Potential Energy
Epot(MMFF94)=59.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.12203  SlogP: 1.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252193  Sterimol/B1: 2.00287  Sterimol/B2: 2.88308  Sterimol/B3: 3.12803
  Sterimol/B4: 6.90885  Sterimol/L: 16.566 
 
 Surface and Volume Properties
  Accessible surface: 526.938  Positive charged surface: 390.775  Negative charged surface: 136.162  Volume: 266.875
  Hydrophobic surface: 377.751  Hydrophilic surface: 149.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02286475
NCID-ZINC01645679