MMsINC Database Search


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

MMsINC code: MMs03158999

Type: Ionized
Formula: C₁₅H₂₁ClN₃O+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C15H20ClN3O/c1-3-19(4-2)8-7-17-15(20)14-10-11-9-12(16)5-6-13(11)18-14/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7579 kcal/mol

Physical Properties
Molecular Weight: 294.806 g/mol	logS: -3.23604	SlogP: 1.4758	Reactive groups: 0

Topological Properties
Globularity: 0.0260534	Sterimol/B1: 2.35005	Sterimol/B2: 2.97298	Sterimol/B3: 3.33414
Sterimol/B4: 6.47772	Sterimol/L: 18.2288

Surface and Volume Properties
Accessible surface: 562.041	Positive charged surface: 339.814	Negative charged surface: 215.704	Volume: 292.125
Hydrophobic surface: 438.368	Hydrophilic surface: 123.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03158998
PUBCHEM-ZINC04698811