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NIH-ZINC00245537

 MMsINC code: MMs02520748
Type: Neutral
Formula: C19H24N4O2
SMILES:   O1CCN(CC1)C(CNC(=O)Nc1cc(ccc1)C)c1cccnc1
InChI:   InChI=1/C19H24N4O2/c1-15-4-2-6-17(12-15)22-19(24)21-14-18(16-5-3-7-20-13-16)23-8-10-25-11-9-23/h2-7,12-13,18H,8-11,14H2,1H3,(H2,21,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.277 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: 0.0686147  Sterimol/B1: 3.13899  Sterimol/B2: 3.79013  Sterimol/B3: 4.10191
  Sterimol/B4: 7.14155  Sterimol/L: 16.3516 
 
 Surface and Volume Properties
  Accessible surface: 614.602  Positive charged surface: 455.303  Negative charged surface: 159.298  Volume: 337.125
  Hydrophobic surface: 527.807  Hydrophilic surface: 86.795
 
 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


MMs02520749
NIH-ZINC00245537