MMsINC Database Search


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MMsINC code: MMs01183949

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(Cc1ncccc1)CCc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C19H20N4O/c1-22-15-20-13-18(22)19(24)23(14-17-9-5-6-11-21-17)12-10-16-7-3-2-4-8-16/h2-9,11,13,15H,10,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.378 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.56822	SlogP: 3.32577	Reactive groups: 0

Topological Properties
Globularity: 0.0757915	Sterimol/B1: 2.22267	Sterimol/B2: 2.54175	Sterimol/B3: 3.99402
Sterimol/B4: 10.1082	Sterimol/L: 15.2523

Surface and Volume Properties
Accessible surface: 570.688	Positive charged surface: 396.078	Negative charged surface: 174.61	Volume: 321.125
Hydrophobic surface: 522.027	Hydrophilic surface: 48.661

Pharmacophoric Properties
Hydrogen bond donors: 0	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.