MMsINC Database Search


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MMsINC code: MMs00636130

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCCc2c1cccc2)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C20H22N2O2/c1-2-6-19(23)21-17-12-10-16(11-13-17)20(24)22-14-5-8-15-7-3-4-9-18(15)22/h3-4,7,9-13H,2,5-6,8,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.709 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.56096	SlogP: 4.01817	Reactive groups: 0

Topological Properties
Globularity: 0.0388698	Sterimol/B1: 2.68183	Sterimol/B2: 3.43948	Sterimol/B3: 4.29641
Sterimol/B4: 5.53573	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 593.66	Positive charged surface: 387.757	Negative charged surface: 205.903	Volume: 322.25
Hydrophobic surface: 503.824	Hydrophilic surface: 89.836

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.