MMsINC Database Search


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MMsINC code: MMs01928512

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

o1c2c(nc(nc2NC(C)c2ccccc2)CC)c2c1cccc2

InChI:

InChI=1/C20H19N3O/c1-3-17-22-18-15-11-7-8-12-16(15)24-19(18)20(23-17)21-13(2)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8664 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.94544	SlogP: 5.20697	Reactive groups: 0

Topological Properties
Globularity: 0.059538	Sterimol/B1: 2.5549	Sterimol/B2: 3.35355	Sterimol/B3: 3.80977
Sterimol/B4: 10.0599	Sterimol/L: 16.2145

Surface and Volume Properties
Accessible surface: 593.224	Positive charged surface: 362.592	Negative charged surface: 225.088	Volume: 317.875
Hydrophobic surface: 504.024	Hydrophilic surface: 89.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.