MMsINC Database Search


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MMsINC code: MMs00629474

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1cc(NC(=O)NC2CCCCCCC2)ccc1

InChI:

InChI=1/C15H21ClN2O/c16-12-7-6-10-14(11-12)18-15(19)17-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5609 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -4.66406	SlogP: 4.5744	Reactive groups: 0

Topological Properties
Globularity: 0.103486	Sterimol/B1: 2.52855	Sterimol/B2: 3.61427	Sterimol/B3: 4.46995
Sterimol/B4: 5.19963	Sterimol/L: 15.6148

Surface and Volume Properties
Accessible surface: 516.781	Positive charged surface: 314.958	Negative charged surface: 201.823	Volume: 273.75
Hydrophobic surface: 462.564	Hydrophilic surface: 54.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.