MMsINC Database Search


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

MMsINC code: MMs03767946

Type: Ionized
Formula: C₁₇H₂₃ClN₃O+

SMILES:

Clc1cc2c3N(CC([NH+](CC=C(C)C)C2C)C)C(=O)Nc3c1

InChI:

InChI=1/C17H22ClN3O/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8976 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -4.0422	SlogP: 3.1016	Reactive groups: 0

Topological Properties
Globularity: 0.159114	Sterimol/B1: 2.21261	Sterimol/B2: 3.67405	Sterimol/B3: 4.49837
Sterimol/B4: 10.3901	Sterimol/L: 13.7469

Surface and Volume Properties
Accessible surface: 545.556	Positive charged surface: 334.521	Negative charged surface: 211.035	Volume: 315.875
Hydrophobic surface: 419.408	Hydrophilic surface: 126.148

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

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:

MMs03767945
PUBCHEM-ZINC06495317