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MMsINC code: MMs00275103

Type: Neutral
Formula: C₁₁H₁₅ClN+

SMILES:

Cl\C(=C/C[NH2+]Cc1ccccc1)\C

InChI:

InChI=1/C11H14ClN/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3451 kcal/mol

Physical Properties
Molecular Weight: 196.701 g/mol	logS: -2.445	SlogP: 2.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0845521	Sterimol/B1: 2.88323	Sterimol/B2: 3.39731	Sterimol/B3: 4.11619
Sterimol/B4: 4.88812	Sterimol/L: 13.6993

Surface and Volume Properties
Accessible surface: 441.449	Positive charged surface: 257.527	Negative charged surface: 183.922	Volume: 207.125
Hydrophobic surface: 398.816	Hydrophilic surface: 42.633

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

MMs00275104
ASINEX-ZINC02571623