MMsINC Database Search


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MMsINC code: MMs01787926

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccc(NC(=O)C(N2CCC2=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H19N3O3/c1-26-14-8-6-13(7-9-14)22-20(25)19(23-11-10-18(23)24)16-12-21-17-5-3-2-4-15(16)17/h2-9,12,19,21H,10-11H2,1H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.069 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -3.79249	SlogP: 3.1841	Reactive groups: 0

Topological Properties
Globularity: 0.113958	Sterimol/B1: 3.73722	Sterimol/B2: 3.85785	Sterimol/B3: 6.52684
Sterimol/B4: 6.82388	Sterimol/L: 15.2456

Surface and Volume Properties
Accessible surface: 608.724	Positive charged surface: 318.41	Negative charged surface: 202.924	Volume: 330.875
Hydrophobic surface: 498.076	Hydrophilic surface: 110.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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.