MMsINC Database Search


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MMsINC code: MMs00977474

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)c1c2c(CN(C3CCCCC3)C2=O)ccc1

InChI:

InChI=1/C21H21ClN2O2/c22-17-11-4-5-12-18(17)23-20(25)16-10-6-7-14-13-24(21(26)19(14)16)15-8-2-1-3-9-15/h4-7,10-12,15H,1-3,8-9,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9411 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.72284	SlogP: 5.1472	Reactive groups: 0

Topological Properties
Globularity: 0.0564041	Sterimol/B1: 2.39931	Sterimol/B2: 2.95439	Sterimol/B3: 4.35426
Sterimol/B4: 9.52192	Sterimol/L: 15.8135

Surface and Volume Properties
Accessible surface: 616.703	Positive charged surface: 378.588	Negative charged surface: 238.115	Volume: 347.25
Hydrophobic surface: 573.586	Hydrophilic surface: 43.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.