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PHARMEK-ZINC04310853

MMsINC code: MMs02624311

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23ClN2O3/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(23)11-9-15)25(13-12-24(2)3)22(28)21(18)27/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)=82.6334 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: 0.115324	Sterimol/B1: 2.54088	Sterimol/B2: 5.50202	Sterimol/B3: 6.11089
Sterimol/B4: 6.16467	Sterimol/L: 16.9958

Surface and Volume Properties
Accessible surface: 643.814	Positive charged surface: 401.156	Negative charged surface: 242.658	Volume: 386.625
Hydrophobic surface: 486.682	Hydrophilic surface: 157.132

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:

MMs02624305
PHARMEK-ZINC04310853