MMsINC Database Search


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MMsINC code: MMs01177120

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1cccnc1)c1cccnc1

InChI:

InChI=1/C20H19N3O/c1-16(18-8-3-2-4-9-18)23(15-17-7-5-11-21-13-17)20(24)19-10-6-12-22-14-19/h2-14,16H,15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.731 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -2.77175	SlogP: 4.2421	Reactive groups: 0

Topological Properties
Globularity: 0.265661	Sterimol/B1: 2.09864	Sterimol/B2: 4.83592	Sterimol/B3: 5.91814
Sterimol/B4: 6.31763	Sterimol/L: 13.8318

Surface and Volume Properties
Accessible surface: 517.801	Positive charged surface: 338.574	Negative charged surface: 179.226	Volume: 313.5
Hydrophobic surface: 443.991	Hydrophilic surface: 73.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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.