MMsINC Database Search


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MMsINC code: MMs01193597

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O1N=C(CC1C(=O)NCC(=O)NCc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H20N4O3/c1-13-5-7-14(8-6-13)16-10-17(26-23-16)19(25)22-12-18(24)21-11-15-4-2-3-9-20-15/h2-9,17H,10-12H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1664 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.42984	SlogP: 1.58202	Reactive groups: 0

Topological Properties
Globularity: 0.0403407	Sterimol/B1: 2.32298	Sterimol/B2: 3.34339	Sterimol/B3: 3.65012
Sterimol/B4: 8.33139	Sterimol/L: 20.0061

Surface and Volume Properties
Accessible surface: 656.852	Positive charged surface: 407.404	Negative charged surface: 249.448	Volume: 336.375
Hydrophobic surface: 495.361	Hydrophilic surface: 161.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.