MMsINC Database Search


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MMsINC code: MMs03457384

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCC(O)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.487 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.77034	SlogP: 3.1431	Reactive groups: 0

Topological Properties
Globularity: 0.108561	Sterimol/B1: 3.66269	Sterimol/B2: 3.68296	Sterimol/B3: 4.2879
Sterimol/B4: 8.6371	Sterimol/L: 14.6121

Surface and Volume Properties
Accessible surface: 597.007	Positive charged surface: 355.388	Negative charged surface: 237.156	Volume: 333.25
Hydrophobic surface: 431.513	Hydrophilic surface: 165.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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.