MMsINC Database Search


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MMsINC code: MMs01451001

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C21H25ClN2O2/c1-4-24(14-16-8-6-5-7-9-16)21(26)19(15(2)3)23-20(25)17-10-12-18(22)13-11-17/h5-13,15,19H,4,14H2,1-3H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8602 kcal/mol

Physical Properties
Molecular Weight: 372.896 g/mol	logS: -5.15774	SlogP: 4.4095	Reactive groups: 0

Topological Properties
Globularity: 0.188619	Sterimol/B1: 2.53533	Sterimol/B2: 3.58851	Sterimol/B3: 5.95936
Sterimol/B4: 9.12193	Sterimol/L: 15.2007

Surface and Volume Properties
Accessible surface: 642.286	Positive charged surface: 341.827	Negative charged surface: 300.459	Volume: 369.875
Hydrophobic surface: 544.667	Hydrophilic surface: 97.619

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.