MMsINC Database Search


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MMsINC code: MMs02348547

Type: Ionized
Formula: C₁₈H₁₉ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(CC[NH3+])c(OC)cc3)c2cc1

InChI:

InChI=1/C18H18ClN3O/c1-23-18-5-3-14(10-12(18)6-8-20)22-16-7-9-21-17-11-13(19)2-4-15(16)17/h2-5,7,9-11H,6,8,20H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2351 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -4.08041	SlogP: 3.42477	Reactive groups: 0

Topological Properties
Globularity: 0.0476365	Sterimol/B1: 2.27114	Sterimol/B2: 2.51987	Sterimol/B3: 4.23009
Sterimol/B4: 7.3585	Sterimol/L: 17.2136

Surface and Volume Properties
Accessible surface: 597.36	Positive charged surface: 403.236	Negative charged surface: 188.704	Volume: 316.125
Hydrophobic surface: 485.516	Hydrophilic surface: 111.844

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

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Parent related molecule:

MMs02348546
NCID-ZINC01724558