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COMGENEX-ZINC06690445

MMsINC code: MMs01185832

Type: Ionized
Formula: C₂₂H₂₃ClN₃O₃-

SMILES:

Clc1cc(ccc1)CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]

InChI:

InChI=1/C22H24ClN3O3/c1-3-14(2)26-19-8-7-16(22(28)29)13-18(19)25-20(26)9-10-24-21(27)12-15-5-4-6-17(23)11-15/h4-8,11,13-14H,3,9-10,12H2,1-2H3,(H,24,27)(H,28,29)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1046 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.897 g/mol	logS: -5.38771	SlogP: 3.02104	Reactive groups: 0

Topological Properties
Globularity: 0.0863853	Sterimol/B1: 2.30533	Sterimol/B2: 3.58359	Sterimol/B3: 4.67011
Sterimol/B4: 7.9204	Sterimol/L: 18.8251

Surface and Volume Properties
Accessible surface: 683.747	Positive charged surface: 369.608	Negative charged surface: 314.139	Volume: 391.75
Hydrophobic surface: 507.274	Hydrophilic surface: 176.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01185831
COMGENEX-ZINC06690445