MMsINC Database Search


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MMsINC code: MMs00920430

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2noc(c2)CCC)c1C

InChI:

InChI=1/C14H15ClN2O2/c1-3-5-10-8-13(17-19-10)14(18)16-12-7-4-6-11(15)9(12)2/h4,6-8H,3,5H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0648 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -4.07928	SlogP: 3.84119	Reactive groups: 0

Topological Properties
Globularity: 0.0207822	Sterimol/B1: 2.61063	Sterimol/B2: 3.34154	Sterimol/B3: 4.33579
Sterimol/B4: 4.44677	Sterimol/L: 17.3179

Surface and Volume Properties
Accessible surface: 512.499	Positive charged surface: 278.483	Negative charged surface: 234.016	Volume: 257.875
Hydrophobic surface: 423.857	Hydrophilic surface: 88.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.