MMsINC Database Search


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MMsINC code: MMs00085738

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1cccnc1)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1139 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.28871	SlogP: 4.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0246114	Sterimol/B1: 2.45245	Sterimol/B2: 3.29587	Sterimol/B3: 3.83316
Sterimol/B4: 5.9423	Sterimol/L: 20.2645

Surface and Volume Properties
Accessible surface: 580.878	Positive charged surface: 412.048	Negative charged surface: 168.83	Volume: 315
Hydrophobic surface: 496.696	Hydrophilic surface: 84.182

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.