MMsINC Database Search


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MMsINC code: MMs00595746

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.289 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.35618	SlogP: 2.90164	Reactive groups: 0

Topological Properties
Globularity: 0.065674	Sterimol/B1: 2.31283	Sterimol/B2: 3.26636	Sterimol/B3: 3.4155
Sterimol/B4: 8.55496	Sterimol/L: 15.61

Surface and Volume Properties
Accessible surface: 590.821	Positive charged surface: 372.612	Negative charged surface: 218.209	Volume: 324.25
Hydrophobic surface: 524.732	Hydrophilic surface: 66.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.