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MMsINC code: MMs03382359

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

OCCN(C(=O)c1c2CCCCc2nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c25-15-14-24(16-8-2-1-3-9-16)22(26)21-17-10-4-6-12-19(17)23-20-13-7-5-11-18(20)21/h1-4,6,8-10,12,25H,5,7,11,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.852 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.72369	SlogP: 3.75264	Reactive groups: 0

Topological Properties
Globularity: 0.345986	Sterimol/B1: 2.36733	Sterimol/B2: 5.52814	Sterimol/B3: 5.81682
Sterimol/B4: 7.33731	Sterimol/L: 12.6379

Surface and Volume Properties
Accessible surface: 561.979	Positive charged surface: 380.503	Negative charged surface: 178.491	Volume: 340.875
Hydrophobic surface: 491.514	Hydrophilic surface: 70.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.