MMsINC Database Search


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MMsINC code: MMs02764340

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccc2c(nc(cc2C(=O)NCc2ccc(OC)cc2)-c2cccnc2)c1C

InChI:

InChI=1/C24H20ClN3O2/c1-15-21(25)10-9-19-20(12-22(28-23(15)19)17-4-3-11-26-14-17)24(29)27-13-16-5-7-18(30-2)8-6-16/h3-12,14H,13H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.589 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -5.96963	SlogP: 5.46362	Reactive groups: 0

Topological Properties
Globularity: 0.0387647	Sterimol/B1: 2.93268	Sterimol/B2: 4.31704	Sterimol/B3: 5.68812
Sterimol/B4: 8.17923	Sterimol/L: 18.7635

Surface and Volume Properties
Accessible surface: 689.005	Positive charged surface: 412.718	Negative charged surface: 265.384	Volume: 390.25
Hydrophobic surface: 609.609	Hydrophilic surface: 79.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.