MMsINC Database Search


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MMsINC code: MMs00292292

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

OC1(CCN(CC1C(=O)c1ccccc1)CCCC)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-2-3-15-23-16-14-22(25,19-12-8-5-9-13-19)20(17-23)21(24)18-10-6-4-7-11-18/h4-13,20,25H,2-3,14-17H2,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4989 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.30433	SlogP: 4.1906	Reactive groups: 0

Topological Properties
Globularity: 0.112719	Sterimol/B1: 3.36432	Sterimol/B2: 4.72933	Sterimol/B3: 4.88373
Sterimol/B4: 5.59562	Sterimol/L: 16.1324

Surface and Volume Properties
Accessible surface: 583.623	Positive charged surface: 416.283	Negative charged surface: 167.34	Volume: 350.125
Hydrophobic surface: 520.293	Hydrophilic surface: 63.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00292293
ASINEX-ZINC03894363