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MMsINC code: MMs02715825

Type: Ionized
Formula: C₂₁H₂₁ClN₃O₄-

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2ccccc2NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C21H22ClN3O4/c22-15-5-7-16(8-6-15)24-11-13-25(14-12-24)21(29)17-3-1-2-4-18(17)23-19(26)9-10-20(27)28/h1-8H,9-14H2,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0862 kcal/mol

Physical Properties
Molecular Weight: 414.869 g/mol	logS: -4.25212	SlogP: 1.771	Reactive groups: 0

Topological Properties
Globularity: 0.0433804	Sterimol/B1: 2.47096	Sterimol/B2: 3.44998	Sterimol/B3: 3.56306
Sterimol/B4: 10.107	Sterimol/L: 20.6969

Surface and Volume Properties
Accessible surface: 685.336	Positive charged surface: 380.3	Negative charged surface: 305.036	Volume: 380
Hydrophobic surface: 517.359	Hydrophilic surface: 167.977

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

MMs02715824
PUBCHEM-ZINC00628483