MMsINC Database Search


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MMsINC code: MMs02243052

Type: Ionized
Formula: C₁₇H₂₃ClN₃+

SMILES:

Clc1ccc(cc1)C(N(CC[NH+](C)C)c1ncccc1)C

InChI:

InChI=1/C17H22ClN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2374 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -3.06831	SlogP: 2.5426	Reactive groups: 0

Topological Properties
Globularity: 0.235738	Sterimol/B1: 2.27482	Sterimol/B2: 2.40924	Sterimol/B3: 7.11673
Sterimol/B4: 8.62121	Sterimol/L: 13.9002

Surface and Volume Properties
Accessible surface: 560.599	Positive charged surface: 382.226	Negative charged surface: 178.373	Volume: 317
Hydrophobic surface: 481.441	Hydrophilic surface: 79.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02243050
NCID-ZINC01587110