MMsINC Database Search


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MMsINC code: MMs00388338

Type: Ionized
Formula: C₁₉H₂₁ClN₃+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H20ClN3/c20-16-6-7-17-18(12-16)22-19(21-17)15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4865 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -4.47406	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0719135	Sterimol/B1: 2.40743	Sterimol/B2: 3.32454	Sterimol/B3: 4.26971
Sterimol/B4: 5.99066	Sterimol/L: 18.8684

Surface and Volume Properties
Accessible surface: 592.126	Positive charged surface: 352.423	Negative charged surface: 239.703	Volume: 323
Hydrophobic surface: 532.043	Hydrophilic surface: 60.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00388336
ASINEX-ZINC04861728