MMsINC Database Search


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MMsINC code: MMs00895469

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)CCc1ccccc1

InChI:

InChI=1/C21H23ClN2O2/c22-19-8-6-17(7-9-19)10-12-23-21(26)18-14-20(25)24(15-18)13-11-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9955 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -4.00996	SlogP: 3.08984	Reactive groups: 0

Topological Properties
Globularity: 0.0239129	Sterimol/B1: 3.11132	Sterimol/B2: 3.53055	Sterimol/B3: 3.73983
Sterimol/B4: 5.39014	Sterimol/L: 23.2513

Surface and Volume Properties
Accessible surface: 679.731	Positive charged surface: 388.962	Negative charged surface: 290.768	Volume: 360.375
Hydrophobic surface: 598.467	Hydrophilic surface: 81.264

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.