MMsINC Database Search


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MMsINC code: MMs01749257

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCCc2cc(NC(=O)CCC)ccc12)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.627 kcal/mol

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

Topological Properties
Globularity: 0.0255858	Sterimol/B1: 2.73284	Sterimol/B2: 3.30685	Sterimol/B3: 4.55325
Sterimol/B4: 4.60321	Sterimol/L: 19.7198

Surface and Volume Properties
Accessible surface: 588.177	Positive charged surface: 385.694	Negative charged surface: 202.483	Volume: 322.5
Hydrophobic surface: 497.897	Hydrophilic surface: 90.28

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.