MMsINC Database Search


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MMsINC code: MMs03319090

Type: Ionized
Formula: C₁₄H₂₁ClN+

SMILES:

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

InChI:

InChI=1/C14H20ClN/c1-2-14(16-10-4-3-5-11-16)12-6-8-13(15)9-7-12/h6-9,14H,2-5,10-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6814 kcal/mol

Physical Properties
Molecular Weight: 238.782 g/mol	logS: -3.24936	SlogP: 2.9554	Reactive groups: 0

Topological Properties
Globularity: 0.168409	Sterimol/B1: 2.50573	Sterimol/B2: 3.54751	Sterimol/B3: 4.06492
Sterimol/B4: 7.75001	Sterimol/L: 13.1583

Surface and Volume Properties
Accessible surface: 470.282	Positive charged surface: 313.488	Negative charged surface: 156.794	Volume: 254.375
Hydrophobic surface: 440.159	Hydrophilic surface: 30.123

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

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Parent related molecule:

MMs03319089
PUBCHEM-ZINC05599100