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MMsINC code: MMs00139643

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(CC)c1c2c(n(c1)CC(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-2-20(24)18-14-23(19-11-7-6-10-17(18)19)15-21(25)22-13-12-16-8-4-3-5-9-16/h3-11,14H,2,12-13,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0025 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.08477	SlogP: 3.85927	Reactive groups: 0

Topological Properties
Globularity: 0.0594971	Sterimol/B1: 2.54312	Sterimol/B2: 2.97768	Sterimol/B3: 4.60636
Sterimol/B4: 9.48002	Sterimol/L: 18.3202

Surface and Volume Properties
Accessible surface: 638.147	Positive charged surface: 391.656	Negative charged surface: 241.178	Volume: 341.75
Hydrophobic surface: 539.728	Hydrophilic surface: 98.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.