MMsINC Database Search


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MMsINC code: MMs00760172

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccccc1NC(=O)CCCN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C22H17ClN2O3/c23-17-10-1-2-11-18(17)24-19(26)12-5-13-25-21(27)15-8-3-6-14-7-4-9-16(20(14)15)22(25)28/h1-4,6-11H,5,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9536 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -6.62702	SlogP: 4.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0742472	Sterimol/B1: 2.35818	Sterimol/B2: 3.30484	Sterimol/B3: 5.66863
Sterimol/B4: 6.15991	Sterimol/L: 18.7359

Surface and Volume Properties
Accessible surface: 632.579	Positive charged surface: 327.223	Negative charged surface: 296.051	Volume: 353.25
Hydrophobic surface: 539.402	Hydrophilic surface: 93.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.