MMsINC Database Search


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MMsINC code: MMs02654286

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H21N3O/c1-13-5-9-17(10-6-13)21-20(24)19-12-18(22-23(19)4)16-8-7-14(2)15(3)11-16/h5-12H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.854 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.65478	SlogP: 4.62386	Reactive groups: 0

Topological Properties
Globularity: 0.0122518	Sterimol/B1: 2.50727	Sterimol/B2: 3.03309	Sterimol/B3: 3.49728
Sterimol/B4: 5.87787	Sterimol/L: 19.6596

Surface and Volume Properties
Accessible surface: 608.651	Positive charged surface: 370.79	Negative charged surface: 237.862	Volume: 326.5
Hydrophobic surface: 550.813	Hydrophilic surface: 57.838

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.