MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00400119

Type: Ionized
Formula: C₁₈H₂₃ClN₃O₃+

SMILES:

Clc1ccc(cc1)C1N(CCN2CC[NH2+]CC2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H22ClN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9803 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -2.62563	SlogP: 0.5989	Reactive groups: 1

Topological Properties
Globularity: 0.152601	Sterimol/B1: 1.969	Sterimol/B2: 3.98799	Sterimol/B3: 6.276
Sterimol/B4: 8.57041	Sterimol/L: 14.8005

Surface and Volume Properties
Accessible surface: 608.58	Positive charged surface: 397.804	Negative charged surface: 210.776	Volume: 343.375
Hydrophobic surface: 434.186	Hydrophilic surface: 174.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00400114
ASINEX-ZINC04904013