MMsINC Database Search


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MMsINC code: MMs00394267

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(NCCNc1nc2cc(ccc2cc1C)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8371 kcal/mol

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

Topological Properties
Globularity: 0.00660579	Sterimol/B1: 2.02666	Sterimol/B2: 2.51222	Sterimol/B3: 2.51479
Sterimol/B4: 9.45917	Sterimol/L: 18.7351

Surface and Volume Properties
Accessible surface: 613.177	Positive charged surface: 407.95	Negative charged surface: 199.917	Volume: 321
Hydrophobic surface: 526.066	Hydrophilic surface: 87.111

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.