MMsINC Database Search


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MMsINC code: MMs03297862

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)CCNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C17H18ClNO2/c1-21-16-7-5-14(6-8-16)12-17(20)19-10-9-13-3-2-4-15(18)11-13/h2-8,11H,9-10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2899 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.20652	SlogP: 3.24994	Reactive groups: 0

Topological Properties
Globularity: 0.0629573	Sterimol/B1: 2.55399	Sterimol/B2: 4.23483	Sterimol/B3: 4.29792
Sterimol/B4: 5.55954	Sterimol/L: 18.3345

Surface and Volume Properties
Accessible surface: 584.788	Positive charged surface: 352.44	Negative charged surface: 232.348	Volume: 295.5
Hydrophobic surface: 528.656	Hydrophilic surface: 56.132

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.