MMsINC Database Search


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MMsINC code: MMs00834422

Type: Ionized
Formula: C₁₅H₁₉ClN₃O+

SMILES:

Clc1ccc(cc1)-c1nc(on1)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C15H18ClN3O/c1-11-6-8-19(9-7-11)10-14-17-15(18-20-14)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6224 kcal/mol

Physical Properties
Molecular Weight: 292.79 g/mol	logS: -5.03445	SlogP: 2.4712	Reactive groups: 0

Topological Properties
Globularity: 0.0577223	Sterimol/B1: 2.68681	Sterimol/B2: 3.34431	Sterimol/B3: 3.57532
Sterimol/B4: 6.85421	Sterimol/L: 16.1758

Surface and Volume Properties
Accessible surface: 540.859	Positive charged surface: 331.133	Negative charged surface: 209.726	Volume: 281.875
Hydrophobic surface: 455.223	Hydrophilic surface: 85.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00834421
CHEMDIV-ZINC00137860