MMsINC Database Search


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MMsINC code: MMs02008144

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)C1CCCCC1

InChI:

InChI=1/C19H20N4O/c24-18(14-6-2-1-3-7-14)21-16-9-4-8-15(12-16)17-13-23-11-5-10-20-19(23)22-17/h4-5,8-14H,1-3,6-7H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1724 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.51489	SlogP: 4.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0375625	Sterimol/B1: 2.52654	Sterimol/B2: 3.6292	Sterimol/B3: 3.8124
Sterimol/B4: 9.54935	Sterimol/L: 17.1507

Surface and Volume Properties
Accessible surface: 581.453	Positive charged surface: 387.714	Negative charged surface: 193.739	Volume: 315.5
Hydrophobic surface: 461.818	Hydrophilic surface: 119.635

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.