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MMsINC code: MMs02498529

Type: Ionized
Formula: C₁₈H₁₉ClN₃O+

SMILES:

Clc1cc(c2nc3c(cc2c1)cccc3)C(=O)NCC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6237 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -4.57402	SlogP: 1.9157	Reactive groups: 0

Topological Properties
Globularity: 0.043731	Sterimol/B1: 2.42759	Sterimol/B2: 4.58895	Sterimol/B3: 5.91999
Sterimol/B4: 7.66184	Sterimol/L: 15.2098

Surface and Volume Properties
Accessible surface: 581.939	Positive charged surface: 363.079	Negative charged surface: 208.453	Volume: 317
Hydrophobic surface: 475.068	Hydrophilic surface: 106.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02498528
NCID-ZINC05808492