MMsINC Database Search


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MMsINC code: MMs03212637

Type: Ionized
Formula: C₁₅H₁₈ClN₂+

SMILES:

Clc1ccc(cc1)C(CC[NH2+]C)c1ncccc1

InChI:

InChI=1/C15H17ClN2/c1-17-11-9-14(15-4-2-3-10-18-15)12-5-7-13(16)8-6-12/h2-8,10,14,17H,9,11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8819 kcal/mol

Physical Properties
Molecular Weight: 261.776 g/mol	logS: -2.63576	SlogP: 2.4502	Reactive groups: 0

Topological Properties
Globularity: 0.145976	Sterimol/B1: 2.46393	Sterimol/B2: 3.50819	Sterimol/B3: 3.73298
Sterimol/B4: 7.99796	Sterimol/L: 14.7563

Surface and Volume Properties
Accessible surface: 516.491	Positive charged surface: 337.021	Negative charged surface: 179.47	Volume: 267.25
Hydrophobic surface: 449.099	Hydrophilic surface: 67.392

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:

MMs03212636
PUBCHEM-ZINC05140939