MMsINC Database Search


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MMsINC code: MMs00361926

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1cccc(N2CC(CC2=O)C(=O)Nc2c(cc(cc2C)C)C)c1C

InChI:

InChI=1/C21H23ClN2O2/c1-12-8-13(2)20(14(3)9-12)23-21(26)16-10-19(25)24(11-16)18-7-5-6-17(22)15(18)4/h5-9,16H,10-11H2,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.625 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.95427	SlogP: 4.56528	Reactive groups: 0

Topological Properties
Globularity: 0.0831419	Sterimol/B1: 3.83345	Sterimol/B2: 3.87854	Sterimol/B3: 4.85295
Sterimol/B4: 5.43431	Sterimol/L: 18.8036

Surface and Volume Properties
Accessible surface: 632.547	Positive charged surface: 351.777	Negative charged surface: 280.77	Volume: 357.75
Hydrophobic surface: 573.551	Hydrophilic surface: 58.996

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

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Ions/Tautomers related molecules: no related molecules available.