MMsINC Database Search


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MMsINC code: MMs01949003

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C1N=C/2N(CC\C\2=C/c2ccc(N(C)C)cc2)c2c1cccc2

InChI:

InChI=1/C20H19N3O/c1-22(2)16-9-7-14(8-10-16)13-15-11-12-23-18-6-4-3-5-17(18)20(24)21-19(15)23/h3-10,13H,11-12H2,1-2H3/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.59 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.32694	SlogP: 3.5986	Reactive groups: 0

Topological Properties
Globularity: 0.0211693	Sterimol/B1: 2.28237	Sterimol/B2: 2.30107	Sterimol/B3: 3.63956
Sterimol/B4: 6.45355	Sterimol/L: 18.5151

Surface and Volume Properties
Accessible surface: 569.51	Positive charged surface: 384.573	Negative charged surface: 184.937	Volume: 315.25
Hydrophobic surface: 493.048	Hydrophilic surface: 76.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.