MMsINC Database Search


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MMsINC code: MMs02328636

Type: Ionized
Formula: C₁₄H₂₁ClNO+

SMILES:

Clc1ccc(cc1)C([NH+]1CCCCC1)CCO

InChI:

InChI=1/C14H20ClNO/c15-13-6-4-12(5-7-13)14(8-11-17)16-9-2-1-3-10-16/h4-7,14,17H,1-3,8-11H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9687 kcal/mol

Physical Properties
Molecular Weight: 254.781 g/mol	logS: -2.71961	SlogP: 1.9278	Reactive groups: 0

Topological Properties
Globularity: 0.28919	Sterimol/B1: 2.84893	Sterimol/B2: 4.65786	Sterimol/B3: 4.79074
Sterimol/B4: 5.99773	Sterimol/L: 12.7985

Surface and Volume Properties
Accessible surface: 483.564	Positive charged surface: 315.987	Negative charged surface: 167.577	Volume: 259.875
Hydrophobic surface: 423.283	Hydrophilic surface: 60.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02328635
NCID-ZINC01698288