MMsINC Database Search


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MMsINC code: MMs03028856

Type: Ionized
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccc(cc1)CC([NH2+]Cc1ccccc1)C

InChI:

InChI=1/C16H18ClN/c1-13(11-14-7-9-16(17)10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13,18H,11-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2212 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.99186	SlogP: 3.30097	Reactive groups: 0

Topological Properties
Globularity: 0.148753	Sterimol/B1: 2.10638	Sterimol/B2: 3.40195	Sterimol/B3: 3.90291
Sterimol/B4: 9.73556	Sterimol/L: 12.5265

Surface and Volume Properties
Accessible surface: 516.331	Positive charged surface: 289.636	Negative charged surface: 226.694	Volume: 272.75
Hydrophobic surface: 484.935	Hydrophilic surface: 31.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03028855
PUBCHEM-ZINC03634354