MMsINC Database Search


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MMsINC code: MMs00343379

Type: Ionized
Formula: C₁₈H₁₉ClN₃O+

SMILES:

Clc1ccc(cc1)C(=O)NCC[NH2+]Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18ClN3O/c19-15-7-5-13(6-8-15)18(23)21-10-9-20-11-14-12-22-17-4-2-1-3-16(14)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)=42.0781 kcal/mol

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

Topological Properties
Globularity: 0.0226713	Sterimol/B1: 2.56987	Sterimol/B2: 3.0275	Sterimol/B3: 3.41254
Sterimol/B4: 6.93778	Sterimol/L: 20.278

Surface and Volume Properties
Accessible surface: 611.072	Positive charged surface: 349.146	Negative charged surface: 256.809	Volume: 318.25
Hydrophobic surface: 490.523	Hydrophilic surface: 120.549

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:

MMs00343378
ASINEX-ZINC04498149