MMsINC Database Search


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MMsINC code: MMs01621992

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C14H13ClN2O/c1-9-3-5-12(7-10(9)2)17-14(18)11-4-6-13(15)16-8-11/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8223 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.09012	SlogP: 3.60414	Reactive groups: 0

Topological Properties
Globularity: 0.0212869	Sterimol/B1: 2.50697	Sterimol/B2: 2.76951	Sterimol/B3: 3.97678
Sterimol/B4: 4.35577	Sterimol/L: 16.3095

Surface and Volume Properties
Accessible surface: 486.031	Positive charged surface: 251.425	Negative charged surface: 234.607	Volume: 246.625
Hydrophobic surface: 424.114	Hydrophilic surface: 61.917

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.