MMsINC Database Search


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MMsINC code: MMs00170237

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ncccc1)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3922 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.25751	SlogP: 4.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0239484	Sterimol/B1: 2.45869	Sterimol/B2: 3.28244	Sterimol/B3: 3.83743
Sterimol/B4: 5.98022	Sterimol/L: 20.259

Surface and Volume Properties
Accessible surface: 589.18	Positive charged surface: 407.444	Negative charged surface: 181.736	Volume: 314.625
Hydrophobic surface: 501.187	Hydrophilic surface: 87.993

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.