MMsINC Database Search


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

MMsINC code: MMs00343413

Type: Ionized
Formula: C₁₇H₂₅ClN₃O₃+

SMILES:

Clc1ccc(cc1)C(=O)NCC[NH2+]C1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C17H24ClN3O3/c1-2-24-17(23)21-11-7-15(8-12-21)19-9-10-20-16(22)13-3-5-14(18)6-4-13/h3-6,15,19H,2,7-12H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7856 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -3.03084	SlogP: 1.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0384944	Sterimol/B1: 1.969	Sterimol/B2: 3.4856	Sterimol/B3: 3.6865
Sterimol/B4: 8.01111	Sterimol/L: 20.4955

Surface and Volume Properties
Accessible surface: 662.71	Positive charged surface: 446.333	Negative charged surface: 216.376	Volume: 342
Hydrophobic surface: 532.702	Hydrophilic surface: 130.008

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:

MMs00343412
ASINEX-ZINC04498176