MMsINC Database Search


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MMsINC code: MMs03803789

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(N)c1c(-c2cccnc2)c(n(Cc2ccccc2)c1C)C

InChI:

InChI=1/C19H19N3O/c1-13-17(16-9-6-10-21-11-16)18(19(20)23)14(2)22(13)12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3485 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.53715	SlogP: 3.58054	Reactive groups: 0

Topological Properties
Globularity: 0.154059	Sterimol/B1: 2.50312	Sterimol/B2: 2.64683	Sterimol/B3: 4.91998
Sterimol/B4: 7.04249	Sterimol/L: 14.3398

Surface and Volume Properties
Accessible surface: 550.858	Positive charged surface: 344.44	Negative charged surface: 206.418	Volume: 308.125
Hydrophobic surface: 427.193	Hydrophilic surface: 123.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.