MMsINC Database Search


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MMsINC code: MMs01610943

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(NCC(=O)Nc1c(cccc1C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-13-6-5-7-14(2)20(13)23-19(25)12-22-18(24)10-15-11-21-17-9-4-3-8-16(15)17/h3-9,11,21H,10,12H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3071 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.19975	SlogP: 3.08211	Reactive groups: 0

Topological Properties
Globularity: 0.0442378	Sterimol/B1: 2.45748	Sterimol/B2: 3.62111	Sterimol/B3: 3.826
Sterimol/B4: 6.87726	Sterimol/L: 18.9367

Surface and Volume Properties
Accessible surface: 618.735	Positive charged surface: 383.244	Negative charged surface: 231.886	Volume: 333
Hydrophobic surface: 499.87	Hydrophilic surface: 118.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.