MMsINC Database Search


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MMsINC code: MMs02915022

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)N1CC(CCC1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H27NO2/c1-16-5-4-12-23(14-16)22(24)20-9-7-19(8-10-20)15-25-21-11-6-17(2)18(3)13-21/h6-11,13,16H,4-5,12,14-15H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1714 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -5.14706	SlogP: 5.02094	Reactive groups: 0

Topological Properties
Globularity: 0.0329332	Sterimol/B1: 3.48006	Sterimol/B2: 3.83448	Sterimol/B3: 4.29455
Sterimol/B4: 4.69956	Sterimol/L: 19.834

Surface and Volume Properties
Accessible surface: 643.806	Positive charged surface: 424.116	Negative charged surface: 219.69	Volume: 356.75
Hydrophobic surface: 582.44	Hydrophilic surface: 61.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.