MMsINC Database Search


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MMsINC code: MMs02877955

Type: Neutral
Formula: C₁₆H₂₅ClN₂O

SMILES:

Clc1cc(C)c(NC(=O)N(CCCC)CCCC)cc1

InChI:

InChI=1/C16H25ClN2O/c1-4-6-10-19(11-7-5-2)16(20)18-15-9-8-14(17)12-13(15)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.698 kcal/mol

Physical Properties
Molecular Weight: 296.842 g/mol	logS: -4.30536	SlogP: 5.08252	Reactive groups: 0

Topological Properties
Globularity: 0.139145	Sterimol/B1: 2.308	Sterimol/B2: 3.40219	Sterimol/B3: 4.71106
Sterimol/B4: 10.1677	Sterimol/L: 15.7795

Surface and Volume Properties
Accessible surface: 588.388	Positive charged surface: 372.471	Negative charged surface: 215.917	Volume: 307.75
Hydrophobic surface: 524.723	Hydrophilic surface: 63.665

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.