MMsINC Database Search


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MMsINC code: MMs00456351

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5304 kcal/mol

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

Topological Properties
Globularity: 0.143156	Sterimol/B1: 2.36564	Sterimol/B2: 2.57082	Sterimol/B3: 6.83974
Sterimol/B4: 7.24629	Sterimol/L: 18.4554

Surface and Volume Properties
Accessible surface: 637.082	Positive charged surface: 341.656	Negative charged surface: 295.426	Volume: 367.125
Hydrophobic surface: 538.078	Hydrophilic surface: 99.004

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.