MMsINC Database Search


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MMsINC code: MMs01282194

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c24-20(13-15-14-21-17-6-2-1-5-16(15)17)22-18-7-3-4-8-19(18)23-9-11-25-12-10-23/h1-8,14,21H,9-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.783 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.92513	SlogP: 3.18567	Reactive groups: 0

Topological Properties
Globularity: 0.133837	Sterimol/B1: 2.26041	Sterimol/B2: 3.0457	Sterimol/B3: 6.00408
Sterimol/B4: 7.65311	Sterimol/L: 15.7291

Surface and Volume Properties
Accessible surface: 597.504	Positive charged surface: 407.949	Negative charged surface: 186.574	Volume: 331.75
Hydrophobic surface: 503.505	Hydrophilic surface: 93.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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.