MMsINC Database Search


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MMsINC code: MMs00316902

Type: Ionized
Formula: C₁₈H₂₈ClN₂O₂+

SMILES:

Clc1cc(C)c(OCC(=O)NC2CC([NH2+]C(C2)(C)C)(C)C)cc1

InChI:

InChI=1/C18H27ClN2O2/c1-12-8-13(19)6-7-15(12)23-11-16(22)20-14-9-17(2,3)21-18(4,5)10-14/h6-8,14,21H,9-11H2,1-5H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1976 kcal/mol

Physical Properties
Molecular Weight: 339.887 g/mol	logS: -4.10636	SlogP: 2.42642	Reactive groups: 0

Topological Properties
Globularity: 0.0726121	Sterimol/B1: 2.61517	Sterimol/B2: 3.02042	Sterimol/B3: 5.39071
Sterimol/B4: 6.65587	Sterimol/L: 18.3739

Surface and Volume Properties
Accessible surface: 619.37	Positive charged surface: 394.249	Negative charged surface: 225.12	Volume: 345.5
Hydrophobic surface: 498.345	Hydrophilic surface: 121.025

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:

MMs00316901
ASINEX-ZINC04192134