MMsINC Database Search


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MMsINC code: MMs00943542

Type: Ionized
Formula: C₁₇H₂₃ClN₃O₂+

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C17H22ClN3O2/c1-19-8-10-20(11-9-19)17(23)15-6-7-16(22)21(15)12-13-4-2-3-5-14(13)18/h2-5,15H,6-12H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2248 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -2.48076	SlogP: 0.4543	Reactive groups: 0

Topological Properties
Globularity: 0.143478	Sterimol/B1: 3.54459	Sterimol/B2: 3.85249	Sterimol/B3: 4.19368
Sterimol/B4: 7.29297	Sterimol/L: 13.7887

Surface and Volume Properties
Accessible surface: 547.082	Positive charged surface: 385.269	Negative charged surface: 161.813	Volume: 324.875
Hydrophobic surface: 437.041	Hydrophilic surface: 110.041

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

search links for this molecule:

Parent related molecule:

MMs00943541
CHEMDIV-ZINC04712516