MMsINC Database Search


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MMsINC code: MMs02703451

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CC)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H23NO2/c1-4-21(23)19-14-22(20-8-6-5-7-18(19)20)11-12-24-17-10-9-15(2)16(3)13-17/h5-10,13-14H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8874 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.87539	SlogP: 5.19624	Reactive groups: 0

Topological Properties
Globularity: 0.0760556	Sterimol/B1: 2.54542	Sterimol/B2: 3.82161	Sterimol/B3: 4.3358
Sterimol/B4: 9.44415	Sterimol/L: 17.4561

Surface and Volume Properties
Accessible surface: 627.263	Positive charged surface: 384.072	Negative charged surface: 236.651	Volume: 336.25
Hydrophobic surface: 561.805	Hydrophilic surface: 65.458

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

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.