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MMsINC code: MMs01394470

Type: Ionized
Formula: C₁₄H₁₉ClN₃O₂+

SMILES:

Clc1cc(ccc1)C(=O)NCC(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C14H18ClN3O2/c1-17-5-7-18(8-6-17)13(19)10-16-14(20)11-3-2-4-12(15)9-11/h2-4,9H,5-8,10H2,1H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7061 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.35422	SlogP: -0.5733	Reactive groups: 0

Topological Properties
Globularity: 0.0345473	Sterimol/B1: 2.48932	Sterimol/B2: 3.86731	Sterimol/B3: 4.52767
Sterimol/B4: 5.1871	Sterimol/L: 17.3459

Surface and Volume Properties
Accessible surface: 545.314	Positive charged surface: 360.714	Negative charged surface: 184.6	Volume: 280
Hydrophobic surface: 417.721	Hydrophilic surface: 127.593

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

MMs01394469
ENAMINE-ZINC03358639