MMsINC Database Search


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MMsINC code: MMs03126242

Type: Ionized
Formula: C₁₈H₁₉ClN₃O+

SMILES:

Clc1ccccc1C(=O)NCC[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18ClN3O/c19-16-7-3-1-6-15(16)18(23)21-10-9-20-11-13-12-22-17-8-4-2-5-14(13)17/h1-8,12,20,22H,9-11H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0646 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -4.06565	SlogP: 2.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0331907	Sterimol/B1: 2.54228	Sterimol/B2: 3.20868	Sterimol/B3: 4.07424
Sterimol/B4: 6.61492	Sterimol/L: 19.0416

Surface and Volume Properties
Accessible surface: 602.517	Positive charged surface: 353.053	Negative charged surface: 244.283	Volume: 318.5
Hydrophobic surface: 490.504	Hydrophilic surface: 112.013

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

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Parent related molecule:

MMs03126241
PUBCHEM-ZINC04498152