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MMsINC code: MMs03211643

Type: Ionized
Formula: C₁₈H₁₉ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH2+]CC)c(O)cc3)c2cc1

InChI:

InChI=1/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2976 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -4.0094	SlogP: 3.6871	Reactive groups: 0

Topological Properties
Globularity: 0.0362076	Sterimol/B1: 2.79163	Sterimol/B2: 3.69919	Sterimol/B3: 4.02959
Sterimol/B4: 5.62346	Sterimol/L: 19.3487

Surface and Volume Properties
Accessible surface: 599.623	Positive charged surface: 374.107	Negative charged surface: 219.57	Volume: 315.625
Hydrophobic surface: 485.952	Hydrophilic surface: 113.671

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:

MMs03211642
PUBCHEM-ZINC05139697