MMsINC Database Search


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MMsINC code: MMs02700289

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(C(Nc2c3ncccc3ccc2)C)c(O)cc1

InChI:

InChI=1/C17H15ClN2O/c1-11(14-10-13(18)7-8-16(14)21)20-15-6-2-4-12-5-3-9-19-17(12)15/h2-11,20-21H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2839 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.23733	SlogP: 4.8624	Reactive groups: 0

Topological Properties
Globularity: 0.0638408	Sterimol/B1: 2.19922	Sterimol/B2: 3.54185	Sterimol/B3: 4.6509
Sterimol/B4: 7.21597	Sterimol/L: 14.3204

Surface and Volume Properties
Accessible surface: 523.933	Positive charged surface: 281.677	Negative charged surface: 237.385	Volume: 280.5
Hydrophobic surface: 445.461	Hydrophilic surface: 78.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.