MMsINC Database Search


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MMsINC code: MMs01058886

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NC1CCCCC1)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2932 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.11864	SlogP: 3.483	Reactive groups: 0

Topological Properties
Globularity: 0.0279101	Sterimol/B1: 2.88148	Sterimol/B2: 2.93053	Sterimol/B3: 3.29308
Sterimol/B4: 6.27652	Sterimol/L: 18.7864

Surface and Volume Properties
Accessible surface: 585.05	Positive charged surface: 404.55	Negative charged surface: 180.5	Volume: 317.125
Hydrophobic surface: 514.15	Hydrophilic surface: 70.9

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.