MMsINC Database Search


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MMsINC code: MMs02093896

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(NC(C)C)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8918 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -6.16913	SlogP: 3.9488	Reactive groups: 0

Topological Properties
Globularity: 0.0511924	Sterimol/B1: 2.00556	Sterimol/B2: 3.66355	Sterimol/B3: 4.70541
Sterimol/B4: 8.32478	Sterimol/L: 16.3527

Surface and Volume Properties
Accessible surface: 598.099	Positive charged surface: 367.504	Negative charged surface: 222.453	Volume: 320.25
Hydrophobic surface: 519.398	Hydrophilic surface: 78.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.