MMsINC Database Search


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MMsINC code: MMs01444050

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O=C(N(CC(=O)Nc1cc(ccc1C)C)C)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C19H20N4O2/c1-12-4-5-13(2)16(8-12)22-18(24)10-23(3)19(25)14-6-7-15-17(9-14)21-11-20-15/h4-9,11H,10H2,1-3H3,(H,20,21)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.229 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.47554	SlogP: 2.89044	Reactive groups: 0

Topological Properties
Globularity: 0.0374344	Sterimol/B1: 2.15442	Sterimol/B2: 2.94696	Sterimol/B3: 4.22341
Sterimol/B4: 8.0783	Sterimol/L: 17.1962

Surface and Volume Properties
Accessible surface: 601.023	Positive charged surface: 404.059	Negative charged surface: 196.963	Volume: 327.5
Hydrophobic surface: 485.407	Hydrophilic surface: 115.616

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.