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MMsINC code: MMs01178332

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

o1cccc1CN(C(=O)c1cc2c([nH]cc2)cc1)CC1CCCCC1

InChI:

InChI=1/C21H24N2O2/c24-21(18-8-9-20-17(13-18)10-11-22-20)23(15-19-7-4-12-25-19)14-16-5-2-1-3-6-16/h4,7-13,16,22H,1-3,5-6,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.273 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.40876	SlogP: 5.25	Reactive groups: 0

Topological Properties
Globularity: 0.0522735	Sterimol/B1: 2.35245	Sterimol/B2: 3.21682	Sterimol/B3: 3.52903
Sterimol/B4: 10.3186	Sterimol/L: 15.8383

Surface and Volume Properties
Accessible surface: 593.211	Positive charged surface: 363.024	Negative charged surface: 224.965	Volume: 337.25
Hydrophobic surface: 501.751	Hydrophilic surface: 91.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.