MMsINC Database Search


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MMsINC code: MMs03012267

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O=C(NCC(=O)NC(C)c1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-14(15-8-10-21-11-9-15)23-19(24)13-22-20(25)18-7-6-16-4-2-3-5-17(16)12-18/h2-12,14H,13H2,1H3,(H,22,25)(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4693 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.41843	SlogP: 2.9375	Reactive groups: 0

Topological Properties
Globularity: 0.0255859	Sterimol/B1: 2.13631	Sterimol/B2: 2.81961	Sterimol/B3: 5.37978
Sterimol/B4: 5.38775	Sterimol/L: 19.9844

Surface and Volume Properties
Accessible surface: 621.004	Positive charged surface: 380.503	Negative charged surface: 228.519	Volume: 329
Hydrophobic surface: 498.934	Hydrophilic surface: 122.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.