MMsINC Database Search


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MMsINC code: MMs02851395

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8978 kcal/mol

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

Topological Properties
Globularity: 0.166878	Sterimol/B1: 3.03138	Sterimol/B2: 4.732	Sterimol/B3: 5.08021
Sterimol/B4: 7.25643	Sterimol/L: 15.3589

Surface and Volume Properties
Accessible surface: 569.904	Positive charged surface: 372.48	Negative charged surface: 197.424	Volume: 304.375
Hydrophobic surface: 550.715	Hydrophilic surface: 19.189

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

search links for this molecule:

Parent related molecule:

MMs02851394
PUBCHEM-ZINC02014946