MMsINC Database Search


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MMsINC code: MMs00164311

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)CC)c(cc1)C

InChI:

InChI=1/C20H21ClN2O2/c1-3-14-5-8-17(9-6-14)23-12-15(10-19(23)24)20(25)22-18-11-16(21)7-4-13(18)2/h4-9,11,15H,3,10,12H2,1-2H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5237 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -5.14855	SlogP: 4.20239	Reactive groups: 0

Topological Properties
Globularity: 0.0211247	Sterimol/B1: 2.53689	Sterimol/B2: 3.5721	Sterimol/B3: 4.85285
Sterimol/B4: 5.6929	Sterimol/L: 19.4017

Surface and Volume Properties
Accessible surface: 621.609	Positive charged surface: 347.315	Negative charged surface: 274.294	Volume: 339
Hydrophobic surface: 534.654	Hydrophilic surface: 86.955

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.