MMsINC Database Search


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MMsINC code: MMs00525008

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(\C=N\c2cc(ccc2)-c2oc3c(n2)c(ccc3)C)c(O)cc1

InChI:

InChI=1/C21H15ClN2O2/c1-13-4-2-7-19-20(13)24-21(26-19)14-5-3-6-17(11-14)23-12-15-10-16(22)8-9-18(15)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)=83.2656 kcal/mol

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

Topological Properties
Globularity: 0.0177227	Sterimol/B1: 3.26939	Sterimol/B2: 3.72786	Sterimol/B3: 4.47346
Sterimol/B4: 6.15136	Sterimol/L: 19.6019

Surface and Volume Properties
Accessible surface: 629.607	Positive charged surface: 334.577	Negative charged surface: 295.03	Volume: 334.75
Hydrophobic surface: 547.455	Hydrophilic surface: 82.152

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.