MMsINC Database Search


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MMsINC code: MMs01633208

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O

SMILES:

Clc1cc(F)c(NC(=O)CN2CCCc3c2cccc3)cc1

InChI:

InChI=1/C17H16ClFN2O/c18-13-7-8-15(14(19)10-13)20-17(22)11-21-9-3-5-12-4-1-2-6-16(12)21/h1-2,4,6-8,10H,3,5,9,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.419 kcal/mol

Physical Properties
Molecular Weight: 318.779 g/mol	logS: -4.72363	SlogP: 3.87037	Reactive groups: 0

Topological Properties
Globularity: 0.0530794	Sterimol/B1: 3.12346	Sterimol/B2: 3.26674	Sterimol/B3: 3.87989
Sterimol/B4: 6.42496	Sterimol/L: 17.176

Surface and Volume Properties
Accessible surface: 537.807	Positive charged surface: 290.473	Negative charged surface: 247.335	Volume: 287.25
Hydrophobic surface: 495.404	Hydrophilic surface: 42.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.