MMsINC Database Search


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MMsINC code: MMs02677854

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1cc(ccc1NC(=O)Nc1ccccc1)C

InChI:

InChI=1/C14H13ClN2O/c1-10-7-8-13(12(15)9-10)17-14(18)16-11-5-3-2-4-6-11/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)=59.8217 kcal/mol

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

Topological Properties
Globularity: 0.0332516	Sterimol/B1: 2.60014	Sterimol/B2: 2.77181	Sterimol/B3: 3.34929
Sterimol/B4: 6.17433	Sterimol/L: 15.3703

Surface and Volume Properties
Accessible surface: 489.591	Positive charged surface: 254.061	Negative charged surface: 235.53	Volume: 245.5
Hydrophobic surface: 438.156	Hydrophilic surface: 51.435

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.