MMsINC Database Search


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MMsINC code: MMs02639862

Type: Ionized
Formula: C₁₅H₁₈ClN₂+

SMILES:

Clc1cc(ccc1)C[NH+](CCc1ncccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.946 kcal/mol

Physical Properties
Molecular Weight: 261.776 g/mol	logS: -2.69038	SlogP: 2.25877	Reactive groups: 0

Topological Properties
Globularity: 0.073792	Sterimol/B1: 2.20146	Sterimol/B2: 2.88869	Sterimol/B3: 5.05453
Sterimol/B4: 5.99139	Sterimol/L: 16.4482

Surface and Volume Properties
Accessible surface: 523.946	Positive charged surface: 334.086	Negative charged surface: 189.86	Volume: 267.875
Hydrophobic surface: 487.95	Hydrophilic surface: 35.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02639861
PUBCHEM-ZINC00210845