MMsINC Database Search


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MMsINC code: MMs02357400

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O=C1c2c(cccc2)C(=O)N(C1)Cc1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C21H23NO2/c1-12-13(2)15(4)19(16(5)14(12)3)10-22-11-20(23)17-8-6-7-9-18(17)21(22)24/h6-9H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.055 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -6.01627	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.131693	Sterimol/B1: 2.22321	Sterimol/B2: 4.42477	Sterimol/B3: 5.21474
Sterimol/B4: 5.43904	Sterimol/L: 15.0339

Surface and Volume Properties
Accessible surface: 543.021	Positive charged surface: 320.752	Negative charged surface: 222.269	Volume: 324.5
Hydrophobic surface: 473.137	Hydrophilic surface: 69.884

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.