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CHEMDIV-ZINC02502106

MMsINC code: MMs00882655

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-15(7-5-14)19-18(20(26)16-8-10-17(23)11-9-16)21(27)22(28)25(19)13-12-24(2)3/h4-11,18-19H,12-13H2,1-3H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8137 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.898 g/mol	logS: -4.84265	SlogP: 1.83992	Reactive groups: 0

Topological Properties
Globularity: 0.130669	Sterimol/B1: 2.02243	Sterimol/B2: 3.85847	Sterimol/B3: 4.39797
Sterimol/B4: 9.78592	Sterimol/L: 16.9972

Surface and Volume Properties
Accessible surface: 649.579	Positive charged surface: 405.751	Negative charged surface: 243.829	Volume: 387.5
Hydrophobic surface: 493.28	Hydrophilic surface: 156.299

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00882647
CHEMDIV-ZINC02502106