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MMsINC code: MMs01691776

Type: Neutral
Formula: C₁₈H₁₉ClN₃+

SMILES:

Clc1n(nc(C)c1C[NH2+]Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H18ClN3/c1-14-17(13-20-12-15-8-4-2-5-9-15)18(19)22(21-14)16-10-6-3-7-11-16/h2-11,20H,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4972 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -4.38174	SlogP: 3.63052	Reactive groups: 0

Topological Properties
Globularity: 0.0787273	Sterimol/B1: 2.04032	Sterimol/B2: 3.78046	Sterimol/B3: 4.06085
Sterimol/B4: 8.33276	Sterimol/L: 16.6542

Surface and Volume Properties
Accessible surface: 583.969	Positive charged surface: 325.975	Negative charged surface: 257.994	Volume: 314.375
Hydrophobic surface: 552.037	Hydrophilic surface: 31.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01691777
ENAMINE-ZINC06650938