MMsINC Database Search


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MMsINC code: MMs00724123

Type: Neutral
Formula: C₂₅H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1cc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H20ClNO2/c26-22-13-10-20(11-14-22)25(19-7-2-1-3-8-19)27-24(28)17-29-23-15-12-18-6-4-5-9-21(18)16-23/h1-16,25H,17H2,(H,27,28)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.01 kcal/mol

Physical Properties
Molecular Weight: 401.893 g/mol	logS: -7.7558	SlogP: 5.8733	Reactive groups: 0

Topological Properties
Globularity: 0.0694942	Sterimol/B1: 2.37784	Sterimol/B2: 3.2514	Sterimol/B3: 5.2736
Sterimol/B4: 9.8582	Sterimol/L: 19.7052

Surface and Volume Properties
Accessible surface: 698.23	Positive charged surface: 337.351	Negative charged surface: 350.401	Volume: 386.625
Hydrophobic surface: 653.99	Hydrophilic surface: 44.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.