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MMsINC code: MMs02851393

Type: Ionized
Formula: C₁₇H₂₂ClN₂+

SMILES:

Clc1ccc(cc1)C([NH2+]CCN(C)C)c1ccccc1

InChI:

InChI=1/C17H21ClN2/c1-20(2)13-12-19-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17,19H,12-13H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6934 kcal/mol

Physical Properties
Molecular Weight: 289.83 g/mol	logS: -3.50107	SlogP: 2.6499	Reactive groups: 0

Topological Properties
Globularity: 0.133893	Sterimol/B1: 3.59	Sterimol/B2: 3.73088	Sterimol/B3: 4.0665
Sterimol/B4: 8.38558	Sterimol/L: 15.5351

Surface and Volume Properties
Accessible surface: 570.199	Positive charged surface: 371.886	Negative charged surface: 198.313	Volume: 306.125
Hydrophobic surface: 551.335	Hydrophilic surface: 18.864

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

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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Parent related molecule:

MMs02851392
PUBCHEM-ZINC02014945