MMsINC Database Search


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MMsINC code: MMs01394359

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCCC(=O)NC1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H23NO2/c22-20(14-7-15-23-17-10-2-1-3-11-17)21-19-13-6-9-16-8-4-5-12-18(16)19/h1-5,8,10-12,19H,6-7,9,13-15H2,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6989 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.36028	SlogP: 4.13487	Reactive groups: 0

Topological Properties
Globularity: 0.0364926	Sterimol/B1: 3.16125	Sterimol/B2: 4.07421	Sterimol/B3: 4.52409
Sterimol/B4: 5.38545	Sterimol/L: 18.9061

Surface and Volume Properties
Accessible surface: 599.387	Positive charged surface: 388.699	Negative charged surface: 210.688	Volume: 320.625
Hydrophobic surface: 556.394	Hydrophilic surface: 42.993

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.