MMsINC Database Search


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MMsINC code: MMs03371594

Type: Ionized
Formula: C₁₇H₁₉ClN+

SMILES:

Clc1cc2c(C[NH+](C)C(C)C2c2ccccc2)cc1

InChI:

InChI=1/C17H18ClN/c1-12-17(13-6-4-3-5-7-13)16-10-15(18)9-8-14(16)11-19(12)2/h3-10,12,17H,11H2,1-2H3/p+1/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1204 kcal/mol

Physical Properties
Molecular Weight: 272.799 g/mol	logS: -4.11977	SlogP: 3.1551	Reactive groups: 0

Topological Properties
Globularity: 0.17698	Sterimol/B1: 2.23292	Sterimol/B2: 3.26675	Sterimol/B3: 5.04358
Sterimol/B4: 8.81223	Sterimol/L: 12.1629

Surface and Volume Properties
Accessible surface: 494.43	Positive charged surface: 299.919	Negative charged surface: 194.512	Volume: 282
Hydrophobic surface: 445.297	Hydrophilic surface: 49.133

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs03371593
PUBCHEM-ZINC05752336