MMsINC Database Search


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MMsINC code: MMs01417063

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1NC(=Nc2c1ccc(c2)C(OC)=O)CN1c2c(CC1C)cccc2

InChI:

InChI=1/C20H19N3O3/c1-12-9-13-5-3-4-6-17(13)23(12)11-18-21-16-10-14(20(25)26-2)7-8-15(16)19(24)22-18/h3-8,10,12H,9,11H2,1-2H3,(H,21,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.249 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.80601	SlogP: 2.69777	Reactive groups: 0

Topological Properties
Globularity: 0.0742457	Sterimol/B1: 2.31961	Sterimol/B2: 2.84817	Sterimol/B3: 5.47557
Sterimol/B4: 8.19799	Sterimol/L: 18.2799

Surface and Volume Properties
Accessible surface: 594.989	Positive charged surface: 387.142	Negative charged surface: 207.847	Volume: 332.25
Hydrophobic surface: 453.321	Hydrophilic surface: 141.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.