MMsINC Database Search


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MMsINC code: MMs00455710

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O2/c1-13(19-21-16-5-3-4-6-17(16)22-19)20-18(23)12-9-14-7-10-15(24-2)11-8-14/h3-13H,1-2H3,(H,20,23)(H,21,22)/b12-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1435 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.43384	SlogP: 3.5576	Reactive groups: 0

Topological Properties
Globularity: 0.0245056	Sterimol/B1: 2.21518	Sterimol/B2: 2.33513	Sterimol/B3: 4.45767
Sterimol/B4: 7.81264	Sterimol/L: 19.4905

Surface and Volume Properties
Accessible surface: 622.381	Positive charged surface: 383.028	Negative charged surface: 239.352	Volume: 317.75
Hydrophobic surface: 509.119	Hydrophilic surface: 113.262

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.