MMsINC Database Search


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MMsINC code: MMs01108742

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(\C=N\c2cccc(-c3oc4c(n3)cccc4)c2C)c(O)cc1

InChI:

InChI=1/C21H15ClN2O2/c1-13-16(21-24-18-6-2-3-8-20(18)26-21)5-4-7-17(13)23-12-14-11-15(22)9-10-19(14)25/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0685 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.1581	SlogP: 5.91282	Reactive groups: 0

Topological Properties
Globularity: 0.0408864	Sterimol/B1: 3.23125	Sterimol/B2: 3.52362	Sterimol/B3: 4.18961
Sterimol/B4: 6.78312	Sterimol/L: 19.2844

Surface and Volume Properties
Accessible surface: 610.093	Positive charged surface: 323.831	Negative charged surface: 286.262	Volume: 334.375
Hydrophobic surface: 534.798	Hydrophilic surface: 75.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.