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MMsINC code: MMs00277211

Type: Neutral
Formula: C₁₄H₁₆ClN₂+

SMILES:

Clc1cc(ccc1)CC[NH2+]Cc1cccnc1

InChI:

InChI=1/C14H15ClN2/c15-14-5-1-3-12(9-14)6-8-17-11-13-4-2-7-16-10-13/h1-5,7,9-10,17H,6,8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4197 kcal/mol

Physical Properties
Molecular Weight: 247.749 g/mol	logS: -2.40651	SlogP: 2.30747	Reactive groups: 0

Topological Properties
Globularity: 0.0367986	Sterimol/B1: 2.42541	Sterimol/B2: 2.96291	Sterimol/B3: 3.28729
Sterimol/B4: 5.9144	Sterimol/L: 16.4914

Surface and Volume Properties
Accessible surface: 503.256	Positive charged surface: 313.305	Negative charged surface: 189.95	Volume: 252
Hydrophobic surface: 453.481	Hydrophilic surface: 49.775

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

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Ions/Tautomers related molecules

MMs00277212
ASINEX-ZINC02738635