MMsINC Database Search


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MMsINC code: MMs01819085

Type: Neutral
Formula: C₂₁H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(Oc2ccccc2C)c2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2O/c1-14-6-2-5-9-19(14)25-21-17-7-3-4-8-18(17)23-20(24-21)15-10-12-16(22)13-11-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2914 kcal/mol

Physical Properties
Molecular Weight: 346.817 g/mol	logS: -7.80881	SlogP: 6.05092	Reactive groups: 0

Topological Properties
Globularity: 0.143972	Sterimol/B1: 2.26169	Sterimol/B2: 2.71279	Sterimol/B3: 6.11652
Sterimol/B4: 10.0025	Sterimol/L: 13.471

Surface and Volume Properties
Accessible surface: 590.029	Positive charged surface: 286.744	Negative charged surface: 293.988	Volume: 327.5
Hydrophobic surface: 565.044	Hydrophilic surface: 24.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.