MMsINC Database Search


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MMsINC code: MMs00636099

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NC(C1CCCC1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-23-18-13-7-12-17(14-18)20(22)21-19(16-10-5-6-11-16)15-8-3-2-4-9-15/h2-4,7-9,12-14,16,19H,5-6,10-11H2,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6525 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.00844	SlogP: 4.452	Reactive groups: 0

Topological Properties
Globularity: 0.117839	Sterimol/B1: 3.55566	Sterimol/B2: 4.44033	Sterimol/B3: 5.36463
Sterimol/B4: 6.33602	Sterimol/L: 14.7793

Surface and Volume Properties
Accessible surface: 578.109	Positive charged surface: 386.127	Negative charged surface: 191.983	Volume: 320
Hydrophobic surface: 542.88	Hydrophilic surface: 35.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.