MMsINC Database Search


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MMsINC code: MMs02597102

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cccc(NCC(=O)Nc2ccc(cc2C)C)c1C

InChI:

InChI=1/C17H19ClN2O/c1-11-7-8-15(12(2)9-11)20-17(21)10-19-16-6-4-5-14(18)13(16)3/h4-9,19H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5664 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -4.70692	SlogP: 4.31586	Reactive groups: 0

Topological Properties
Globularity: 0.0191667	Sterimol/B1: 2.75431	Sterimol/B2: 2.88167	Sterimol/B3: 2.99105
Sterimol/B4: 6.03607	Sterimol/L: 17.79

Surface and Volume Properties
Accessible surface: 572.188	Positive charged surface: 318.674	Negative charged surface: 253.514	Volume: 297.75
Hydrophobic surface: 527.115	Hydrophilic surface: 45.073

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.