MMsINC Database Search


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MMsINC code: MMs00764754

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)C1=NN(CCC(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H18ClN3O2/c24-17-12-10-16(11-13-17)22-19-8-4-5-9-20(19)23(29)27(26-22)15-14-21(28)25-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.04 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -6.466	SlogP: 4.577	Reactive groups: 0

Topological Properties
Globularity: 0.0454441	Sterimol/B1: 3.32874	Sterimol/B2: 3.67861	Sterimol/B3: 6.48691
Sterimol/B4: 6.74939	Sterimol/L: 18.8688

Surface and Volume Properties
Accessible surface: 680.561	Positive charged surface: 356.317	Negative charged surface: 324.244	Volume: 373.875
Hydrophobic surface: 597.156	Hydrophilic surface: 83.405

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.