MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00099163

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-14(24)22-16-9-11-17(12-10-16)23-20(25)8-4-5-15-13-21-19-7-3-2-6-18(15)19/h2-3,6-7,9-13,21H,4-5,8H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1759 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.99938	SlogP: 4.08767	Reactive groups: 0

Topological Properties
Globularity: 0.0547502	Sterimol/B1: 3.19886	Sterimol/B2: 3.49696	Sterimol/B3: 4.04146
Sterimol/B4: 6.24278	Sterimol/L: 19.7227

Surface and Volume Properties
Accessible surface: 632.839	Positive charged surface: 396.646	Negative charged surface: 232.108	Volume: 333
Hydrophobic surface: 491.099	Hydrophilic surface: 141.74

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.