MMsINC Database Search


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MMsINC code: MMs00967555

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CCC)c2cc(ccc2)C)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-3-9-24(15-6-4-5-13(2)10-15)19(25)12-17-16-11-14(22)7-8-18(16)23-20(17)21(26)27/h4-8,10-11,23H,3,9,12H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2248 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -5.72021	SlogP: 3.47889	Reactive groups: 0

Topological Properties
Globularity: 0.173709	Sterimol/B1: 1.99654	Sterimol/B2: 5.66697	Sterimol/B3: 5.76488
Sterimol/B4: 10.21	Sterimol/L: 15.5232

Surface and Volume Properties
Accessible surface: 642.857	Positive charged surface: 328.342	Negative charged surface: 310.539	Volume: 361.75
Hydrophobic surface: 503.532	Hydrophilic surface: 139.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00967554
CHEMDIV-ZINC04920480