MMsINC Database Search


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MMsINC code: MMs02228235

Type: Neutral
Formula: C₂₂H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)-c1nc(nc2Oc3c(Cc12)c1c(cc3)cccc1)C

InChI:

InChI=1/C22H15ClN2O/c1-13-24-21(15-6-9-16(23)10-7-15)19-12-18-17-5-3-2-4-14(17)8-11-20(18)26-22(19)25-13/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8763 kcal/mol

Physical Properties
Molecular Weight: 358.828 g/mol	logS: -7.95052	SlogP: 5.95509	Reactive groups: 0

Topological Properties
Globularity: 0.0485943	Sterimol/B1: 2.40749	Sterimol/B2: 2.99107	Sterimol/B3: 3.44897
Sterimol/B4: 11.0468	Sterimol/L: 14.0896

Surface and Volume Properties
Accessible surface: 583.69	Positive charged surface: 285.462	Negative charged surface: 286.259	Volume: 332.875
Hydrophobic surface: 537.71	Hydrophilic surface: 45.98

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: 0

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Ions/Tautomers related molecules: no related molecules available.