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ANALYTICONDISCOVERY-ZINC04236307

 MMsINC code: MMs00032117
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C1N2C(C3CC(C2)CNC3)=CC=C1NC(=O)CC(C)(C)C
InChI:   InChI=1/C17H25N3O2/c1-17(2,3)7-15(21)19-13-4-5-14-12-6-11(8-18-9-12)10-20(14)16(13)22/h4-5,11-12,18H,6-10H2,1-3H3,(H,19,21)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=105.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.97526  SlogP: 1.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749569  Sterimol/B1: 2.37763  Sterimol/B2: 3.67087  Sterimol/B3: 3.83162
  Sterimol/B4: 6.43006  Sterimol/L: 15.5711 
 
 Surface and Volume Properties
  Accessible surface: 541.297  Positive charged surface: 421.454  Negative charged surface: 119.844  Volume: 301.75
  Hydrophobic surface: 412.652  Hydrophilic surface: 128.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00032118
ANALYTICONDISCOVERY-ZINC04236307