MMsINC Database Search


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MMsINC code: MMs02084062

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O=C(N1CCCc2c1cc(NC(=O)C(=O)NCc1ncccc1)cc2)C

InChI:

InChI=1/C19H20N4O3/c1-13(24)23-10-4-5-14-7-8-15(11-17(14)23)22-19(26)18(25)21-12-16-6-2-3-9-20-16/h2-3,6-9,11H,4-5,10,12H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.594 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.91132	SlogP: 1.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0322071	Sterimol/B1: 2.28498	Sterimol/B2: 3.50083	Sterimol/B3: 3.75105
Sterimol/B4: 7.3551	Sterimol/L: 18.9333

Surface and Volume Properties
Accessible surface: 624.215	Positive charged surface: 413.123	Negative charged surface: 211.092	Volume: 331.875
Hydrophobic surface: 478.938	Hydrophilic surface: 145.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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.