MMsINC Database Search


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MMsINC code: MMs02235711

Type: Neutral
Formula: C₁₁H₁₅ClN+

SMILES:

Clc1ccccc1C[NH+]1CCCC1

InChI:

InChI=1/C11H14ClN/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6H,3-4,7-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2223 kcal/mol

Physical Properties
Molecular Weight: 196.701 g/mol	logS: -2.51861	SlogP: 1.7851	Reactive groups: 0

Topological Properties
Globularity: 0.150515	Sterimol/B1: 2.42675	Sterimol/B2: 3.15449	Sterimol/B3: 3.65923
Sterimol/B4: 5.97459	Sterimol/L: 12.3378

Surface and Volume Properties
Accessible surface: 399.696	Positive charged surface: 262.02	Negative charged surface: 137.676	Volume: 200.75
Hydrophobic surface: 380.161	Hydrophilic surface: 19.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02235712
NCID-ZINC01577501