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MMsINC code: MMs00804163

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-18(7-8-19-5-3-2-4-6-19)23-22(25)21-11-9-20(10-12-21)17-24-13-15-26-16-14-24/h2-6,9-12,18H,7-8,13-17H2,1H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.431 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.05229	SlogP: 3.53627	Reactive groups: 0

Topological Properties
Globularity: 0.0612965	Sterimol/B1: 2.22047	Sterimol/B2: 2.85493	Sterimol/B3: 5.48368
Sterimol/B4: 8.43799	Sterimol/L: 20.1904

Surface and Volume Properties
Accessible surface: 669.005	Positive charged surface: 464.628	Negative charged surface: 204.377	Volume: 369.375
Hydrophobic surface: 596.867	Hydrophilic surface: 72.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00804164
CHEMBRIDGE-ZINC04857991