MMsINC Database Search


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MMsINC code: MMs01170562

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20ClN3O/c25-21-14-8-7-13-20(21)22-17-23(28(27-22)19-11-5-2-6-12-19)24(29)26-16-15-18-9-3-1-4-10-18/h1-14,17H,15-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.706 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -6.79668	SlogP: 5.16517	Reactive groups: 0

Topological Properties
Globularity: 0.0406857	Sterimol/B1: 3.61292	Sterimol/B2: 3.66571	Sterimol/B3: 5.79001
Sterimol/B4: 8.62243	Sterimol/L: 19.1866

Surface and Volume Properties
Accessible surface: 690.751	Positive charged surface: 362.478	Negative charged surface: 328.273	Volume: 386.125
Hydrophobic surface: 644.76	Hydrophilic surface: 45.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.