MMsINC Database Search


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MMsINC code: MMs03458685

Type: Ionized
Formula: C₁₅H₂₂ClFN+

SMILES:

Clc1cccc(F)c1C[NH2+]C1CCCC(C)C1C

InChI:

InChI=1/C15H21ClFN/c1-10-5-3-8-15(11(10)2)18-9-12-13(16)6-4-7-14(12)17/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3/p+1/t10-,11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1912 kcal/mol

Physical Properties
Molecular Weight: 270.799 g/mol	logS: -4.31839	SlogP: 3.6336	Reactive groups: 0

Topological Properties
Globularity: 0.120214	Sterimol/B1: 2.45027	Sterimol/B2: 3.77604	Sterimol/B3: 4.36894
Sterimol/B4: 5.96226	Sterimol/L: 14.8116

Surface and Volume Properties
Accessible surface: 496.586	Positive charged surface: 313.734	Negative charged surface: 182.852	Volume: 272.5
Hydrophobic surface: 450.013	Hydrophilic surface: 46.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03458684
PUBCHEM-ZINC05954776