MMsINC Database Search


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MMsINC code: MMs03153905

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H20ClN3O/c1-27-22(18-10-12-19(24)13-11-18)16-26-23(27)25-15-17-6-5-9-21(14-17)28-20-7-3-2-4-8-20/h2-14,16H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1998 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -6.96139	SlogP: 6.7705	Reactive groups: 0

Topological Properties
Globularity: 0.034865	Sterimol/B1: 3.32237	Sterimol/B2: 3.74404	Sterimol/B3: 3.812
Sterimol/B4: 5.53504	Sterimol/L: 22.5789

Surface and Volume Properties
Accessible surface: 680.725	Positive charged surface: 389.215	Negative charged surface: 291.51	Volume: 375.25
Hydrophobic surface: 638.925	Hydrophilic surface: 41.8

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