MMsINC Database Search


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MMsINC code: MMs02223404

Type: Neutral
Formula: C₁₉H₂₁ClN₃+

SMILES:

ClCCNc1ccc(cc1)-c1c2c(cccc2)c[nH+]c1NCC

InChI:

InChI=1/C19H20ClN3/c1-2-21-19-18(17-6-4-3-5-15(17)13-23-19)14-7-9-16(10-8-14)22-12-11-20/h3-10,13,22H,2,11-12H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2442 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -5.40328	SlogP: 4.4034	Reactive groups: 1

Topological Properties
Globularity: 0.0649981	Sterimol/B1: 2.50278	Sterimol/B2: 3.48692	Sterimol/B3: 3.96779
Sterimol/B4: 10.8998	Sterimol/L: 16.8837

Surface and Volume Properties
Accessible surface: 613.813	Positive charged surface: 395.448	Negative charged surface: 208.37	Volume: 327
Hydrophobic surface: 453.661	Hydrophilic surface: 160.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs02223405
NCID-ZINC01561183