MMsINC Database Search


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MMsINC code: MMs02498534

Type: Ionized
Formula: C₁₈H₁₉ClN₃O+

SMILES:

Clc1c2c(nc3c(c2)cccc3C(=O)NCC[NH+](C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5897 kcal/mol

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

Topological Properties
Globularity: 0.044363	Sterimol/B1: 2.43832	Sterimol/B2: 4.56143	Sterimol/B3: 5.86396
Sterimol/B4: 6.53749	Sterimol/L: 16.4447

Surface and Volume Properties
Accessible surface: 578.507	Positive charged surface: 365.623	Negative charged surface: 202.503	Volume: 316.375
Hydrophobic surface: 469.885	Hydrophilic surface: 108.622

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:

MMs02498533
NCID-ZINC05808495