MMsINC Database Search


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MMsINC code: MMs02575369

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)Nc2ccc(cc2)C)ccc1C

InChI:

InChI=1/C23H21ClN2O3/c1-15-3-8-18(9-4-15)26-23(28)17-6-11-20(12-7-17)29-14-22(27)25-19-10-5-16(2)21(24)13-19/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.192 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.77036	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.0101457	Sterimol/B1: 2.99313	Sterimol/B2: 3.36996	Sterimol/B3: 3.81683
Sterimol/B4: 5.24588	Sterimol/L: 24.4526

Surface and Volume Properties
Accessible surface: 719.023	Positive charged surface: 385.901	Negative charged surface: 333.122	Volume: 383.875
Hydrophobic surface: 627.022	Hydrophilic surface: 92.001

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

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Ions/Tautomers related molecules: no related molecules available.