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NIH-ZINC00245553

 MMsINC code: MMs02520750
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.365 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: 0.113728  Sterimol/B1: 3.32835  Sterimol/B2: 3.36887  Sterimol/B3: 5.62757
  Sterimol/B4: 6.84698  Sterimol/L: 16.5002 
 
 Surface and Volume Properties
  Accessible surface: 615.655  Positive charged surface: 454.839  Negative charged surface: 160.817  Volume: 336.875
  Hydrophobic surface: 528.059  Hydrophilic surface: 87.596
 
 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


MMs02520751
NIH-ZINC00245553