MMsINC Database Search


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MMsINC code: MMs00394266

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCCNc1nc2c(cc1C)cc(cc2)C)c1ccncc1

InChI:

InChI=1/C19H20N4O/c1-13-3-4-17-16(11-13)12-14(2)18(23-17)21-9-10-22-19(24)15-5-7-20-8-6-15/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.758 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.39786	SlogP: 3.08854	Reactive groups: 0

Topological Properties
Globularity: 0.00616951	Sterimol/B1: 2.37729	Sterimol/B2: 2.51219	Sterimol/B3: 3.04219
Sterimol/B4: 7.634	Sterimol/L: 19.7603

Surface and Volume Properties
Accessible surface: 614.126	Positive charged surface: 411.305	Negative charged surface: 197.511	Volume: 320.25
Hydrophobic surface: 525.281	Hydrophilic surface: 88.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.