MMsINC Database Search


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MMsINC code: MMs02674540

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)C)ccc1

InChI:

InChI=1/C14H13ClN2O/c1-10-4-2-6-12(8-10)16-14(18)17-13-7-3-5-11(15)9-13/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3744 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.46026	SlogP: 4.29242	Reactive groups: 0

Topological Properties
Globularity: 0.0608885	Sterimol/B1: 2.15073	Sterimol/B2: 2.96347	Sterimol/B3: 4.23542
Sterimol/B4: 6.54752	Sterimol/L: 15.4249

Surface and Volume Properties
Accessible surface: 500.941	Positive charged surface: 259.649	Negative charged surface: 241.292	Volume: 244.75
Hydrophobic surface: 440.668	Hydrophilic surface: 60.273

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.