MMsINC Database Search


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MMsINC code: MMs01693202

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)CCc2ccccc2)ccc1C

InChI:

InChI=1/C20H21ClN2O2/c1-14-7-8-17(12-18(14)21)22-20(25)16-11-19(24)23(13-16)10-9-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13H2,1H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6816 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.16492	SlogP: 3.67809	Reactive groups: 0

Topological Properties
Globularity: 0.016021	Sterimol/B1: 2.4508	Sterimol/B2: 3.27396	Sterimol/B3: 3.5921
Sterimol/B4: 5.86673	Sterimol/L: 20.5442

Surface and Volume Properties
Accessible surface: 637.249	Positive charged surface: 363.131	Negative charged surface: 274.119	Volume: 340.875
Hydrophobic surface: 562.387	Hydrophilic surface: 74.862

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.