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MMsINC code: MMs02625361

Type: Neutral
Formula: C₁₉H₁₉ClN₂

SMILES:

Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CCNCC1

InChI:

InChI=1/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2787 kcal/mol

Physical Properties
Molecular Weight: 310.828 g/mol	logS: -3.49238	SlogP: 3.83613	Reactive groups: 0

Topological Properties
Globularity: 0.267343	Sterimol/B1: 2.53823	Sterimol/B2: 3.0856	Sterimol/B3: 4.67206
Sterimol/B4: 9.52112	Sterimol/L: 13.2028

Surface and Volume Properties
Accessible surface: 522.909	Positive charged surface: 340.019	Negative charged surface: 182.89	Volume: 301.375
Hydrophobic surface: 486.697	Hydrophilic surface: 36.212

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

MMs02625362
PUBCHEM-ZINC00001261