MMsINC Database Search


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MMsINC code: MMs02631927

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₂+

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CC[NH+](CC1)CC

InChI:

InChI=1/C17H20ClN3O2/c1-3-20-8-10-21(11-9-20)17(22)15-12(2)23-19-16(15)13-6-4-5-7-14(13)18/h4-7H,3,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4788 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -3.86378	SlogP: 1.66402	Reactive groups: 0

Topological Properties
Globularity: 0.206851	Sterimol/B1: 3.91394	Sterimol/B2: 4.51479	Sterimol/B3: 5.3776
Sterimol/B4: 7.58289	Sterimol/L: 13.2861

Surface and Volume Properties
Accessible surface: 561.119	Positive charged surface: 342.111	Negative charged surface: 219.008	Volume: 320.75
Hydrophobic surface: 469.226	Hydrophilic surface: 91.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02631926
PUBCHEM-ZINC00081180