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NIH-ZINC00245524

 MMsINC code: MMs02520746
Type: Neutral
Formula: C19H24N4O2
SMILES:   O1CCN(CC1)C(CNC(=O)Nc1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C19H24N4O2/c1-15-4-6-17(7-5-15)22-19(24)21-14-18(16-3-2-8-20-13-16)23-9-11-25-12-10-23/h2-8,13,18H,9-12,14H2,1H3,(H2,21,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -2.60124  SlogP: 2.68052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085395  Sterimol/B1: 4.05699  Sterimol/B2: 4.41156  Sterimol/B3: 4.58447
  Sterimol/B4: 5.84187  Sterimol/L: 17.5684 
 
 Surface and Volume Properties
  Accessible surface: 614.466  Positive charged surface: 453.235  Negative charged surface: 161.231  Volume: 338
  Hydrophobic surface: 525.485  Hydrophilic surface: 88.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02520747
NIH-ZINC00245524