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PUBCHEM-ZINC03995721

 MMsINC code: MMs03086469
Type: Neutral
Formula: C19H22N4O3
SMILES:   O(CC(O)CNCCNC(=O)Nc1ccccc1)c1ccccc1C#N
InChI:   InChI=1/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.18824  SlogP: 1.70928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108033  Sterimol/B1: 3.00648  Sterimol/B2: 3.05801  Sterimol/B3: 4.77719
  Sterimol/B4: 4.80042  Sterimol/L: 23.3813 
 
 Surface and Volume Properties
  Accessible surface: 684.996  Positive charged surface: 442.928  Negative charged surface: 242.068  Volume: 347.75
  Hydrophobic surface: 485.188  Hydrophilic surface: 199.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03086470
PUBCHEM-ZINC03995721