MMsINC Database Search


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MMsINC code: MMs02135062

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)CN2CCCc3cc(ccc23)C)cc1

InChI:

InChI=1/C20H22N2O2/c1-14-5-10-19-17(12-14)4-3-11-22(19)13-20(24)21-18-8-6-16(7-9-18)15(2)23/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.772 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.48055	SlogP: 3.58889	Reactive groups: 0

Topological Properties
Globularity: 0.0198678	Sterimol/B1: 2.69727	Sterimol/B2: 3.21147	Sterimol/B3: 3.4852
Sterimol/B4: 6.48832	Sterimol/L: 18.8294

Surface and Volume Properties
Accessible surface: 596.466	Positive charged surface: 376.026	Negative charged surface: 220.44	Volume: 324.375
Hydrophobic surface: 504.164	Hydrophilic surface: 92.302

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.