MMsINC Database Search


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MMsINC code: MMs00636045

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C)c1cc2CCCCc2cc1

InChI:

InChI=1/C20H23NO2/c1-14(17-8-7-15-5-3-4-6-18(15)13-17)21-20(22)16-9-11-19(23-2)12-10-16/h7-14H,3-6H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0786 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.55274	SlogP: 4.16044	Reactive groups: 0

Topological Properties
Globularity: 0.0565865	Sterimol/B1: 2.1963	Sterimol/B2: 2.3378	Sterimol/B3: 5.23047
Sterimol/B4: 7.12747	Sterimol/L: 17.6075

Surface and Volume Properties
Accessible surface: 587.059	Positive charged surface: 398.03	Negative charged surface: 189.029	Volume: 319
Hydrophobic surface: 522.746	Hydrophilic surface: 64.313

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.