MMsINC Database Search


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MMsINC code: MMs01657346

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)c1ccc(cc1)CCCNC(=O)C)=O

InChI:

InChI=1/C20H21ClN2O4/c1-13(24)23-10-2-3-14-4-6-15(7-5-14)19(25)12-27-20(26)17-9-8-16(21)11-18(17)22/h4-9,11H,2-3,10,12,22H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9592 kcal/mol

Physical Properties
Molecular Weight: 388.851 g/mol	logS: -4.73776	SlogP: 3.03057	Reactive groups: 0

Topological Properties
Globularity: 0.0327279	Sterimol/B1: 2.26699	Sterimol/B2: 3.2674	Sterimol/B3: 5.58332
Sterimol/B4: 5.6119	Sterimol/L: 24.0944

Surface and Volume Properties
Accessible surface: 696.945	Positive charged surface: 398.206	Negative charged surface: 298.739	Volume: 359.25
Hydrophobic surface: 524.878	Hydrophilic surface: 172.067

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.