MMsINC Database Search


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MMsINC code: MMs02303782

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

OC(C(=O)c1ccccc1)(CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c22-19(17-10-4-1-5-11-17)20(23,18-12-6-2-7-13-18)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,23H,3,8-9,14-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.784 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.90719	SlogP: 3.5545	Reactive groups: 0

Topological Properties
Globularity: 0.179845	Sterimol/B1: 3.06693	Sterimol/B2: 3.42904	Sterimol/B3: 4.831
Sterimol/B4: 7.21452	Sterimol/L: 14.8477

Surface and Volume Properties
Accessible surface: 544.217	Positive charged surface: 354.88	Negative charged surface: 189.337	Volume: 316.5
Hydrophobic surface: 502.274	Hydrophilic surface: 41.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02303783
NCID-ZINC01667646