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MMsINC code: MMs01346577

Type: Neutral
Formula: C₁₈H₁₈ClN₂+

SMILES:

Clc1ccccc1C1c2c([nH]c3c2cccc3)C([NH2+]C1)C

InChI:

InChI=1/C18H17ClN2/c1-11-18-17(13-7-3-5-9-16(13)21-18)14(10-20-11)12-6-2-4-8-15(12)19/h2-9,11,14,20-21H,10H2,1H3/p+1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2408 kcal/mol

Physical Properties
Molecular Weight: 297.809 g/mol	logS: -4.43164	SlogP: 3.6867	Reactive groups: 0

Topological Properties
Globularity: 0.237333	Sterimol/B1: 2.66929	Sterimol/B2: 3.17819	Sterimol/B3: 5.9055
Sterimol/B4: 8.86072	Sterimol/L: 11.6104

Surface and Volume Properties
Accessible surface: 508.042	Positive charged surface: 298.778	Negative charged surface: 206.004	Volume: 293
Hydrophobic surface: 426.377	Hydrophilic surface: 81.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01346578
ENAMINE-ZINC03278417