MMsINC Database Search


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MMsINC code: MMs02990658

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

Oc1cc(C)c(NC(=O)c2cc3c(cc2)cccc3)cc1C(C)C

InChI:

InChI=1/C21H21NO2/c1-13(2)18-12-19(14(3)10-20(18)23)22-21(24)17-9-8-15-6-4-5-7-16(15)11-17/h4-13,23H,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6255 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.22218	SlogP: 5.22952	Reactive groups: 0

Topological Properties
Globularity: 0.0381834	Sterimol/B1: 2.11276	Sterimol/B2: 2.9713	Sterimol/B3: 4.23124
Sterimol/B4: 8.5888	Sterimol/L: 17.0114

Surface and Volume Properties
Accessible surface: 587.39	Positive charged surface: 345.247	Negative charged surface: 231.233	Volume: 324.75
Hydrophobic surface: 481.169	Hydrophilic surface: 106.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.