MMsINC Database Search


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MMsINC code: MMs01232976

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(C)(C)c1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C18H19N3O/c1-12-8-4-5-9-13(12)16(22)21-18(2,3)17-19-14-10-6-7-11-15(14)20-17/h4-11H,1-3H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9693 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.67877	SlogP: 3.84792	Reactive groups: 0

Topological Properties
Globularity: 0.0346616	Sterimol/B1: 3.01598	Sterimol/B2: 3.41444	Sterimol/B3: 3.83186
Sterimol/B4: 6.66922	Sterimol/L: 16.4641

Surface and Volume Properties
Accessible surface: 547.061	Positive charged surface: 322.515	Negative charged surface: 224.546	Volume: 293.5
Hydrophobic surface: 468.71	Hydrophilic surface: 78.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.