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MMsINC code: MMs02715824

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.487 kcal/mol

Physical Properties
Molecular Weight: 415.877 g/mol	logS: -3.99167	SlogP: 3.1057	Reactive groups: 0

Topological Properties
Globularity: 0.0900947	Sterimol/B1: 2.5139	Sterimol/B2: 3.68253	Sterimol/B3: 5.05499
Sterimol/B4: 9.91543	Sterimol/L: 18.726

Surface and Volume Properties
Accessible surface: 683.493	Positive charged surface: 397.419	Negative charged surface: 286.075	Volume: 376.375
Hydrophobic surface: 513.903	Hydrophilic surface: 169.59

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02715825
PUBCHEM-ZINC00628483