MMsINC Database Search


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MMsINC code: MMs01255365

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H21ClN2O2/c24-21-12-6-17(7-13-21)14-15-25-22(27)16-26-23(28)20-10-8-19(9-11-20)18-4-2-1-3-5-18/h1-13H,14-16H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3828 kcal/mol

Physical Properties
Molecular Weight: 392.886 g/mol	logS: -6.69362	SlogP: 4.09567	Reactive groups: 0

Topological Properties
Globularity: 0.0156944	Sterimol/B1: 3.3366	Sterimol/B2: 3.61756	Sterimol/B3: 3.61869
Sterimol/B4: 6.83007	Sterimol/L: 23.6682

Surface and Volume Properties
Accessible surface: 705.149	Positive charged surface: 350.179	Negative charged surface: 343.9	Volume: 378.875
Hydrophobic surface: 609.342	Hydrophilic surface: 95.807

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.