MMsINC Database Search


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MMsINC code: MMs01265349

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCC(=O)NC1CCCc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H23NO2/c1-15-6-4-9-17(14-15)23-13-12-20(22)21-19-11-5-8-16-7-2-3-10-18(16)19/h2-4,6-7,9-10,14,19H,5,8,11-13H2,1H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1313 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.63243	SlogP: 4.05319	Reactive groups: 0

Topological Properties
Globularity: 0.0424192	Sterimol/B1: 2.558	Sterimol/B2: 4.21035	Sterimol/B3: 4.95153
Sterimol/B4: 5.69564	Sterimol/L: 18.3468

Surface and Volume Properties
Accessible surface: 602.37	Positive charged surface: 389.383	Negative charged surface: 212.987	Volume: 320.25
Hydrophobic surface: 561.106	Hydrophilic surface: 41.264

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.