MMsINC Database Search


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MMsINC code: MMs01720935

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NCC(=O)Nc2c(cccc2C)C)cc1

InChI:

InChI=1/C23H21ClN2O2/c1-15-7-6-8-16(2)22(15)26-21(27)14-25-20-12-11-18(24)13-19(20)23(28)17-9-4-3-5-10-17/h3-13,25H,14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.129 kcal/mol

Physical Properties
Molecular Weight: 392.886 g/mol	logS: -6.30581	SlogP: 5.23844	Reactive groups: 0

Topological Properties
Globularity: 0.0880022	Sterimol/B1: 2.55003	Sterimol/B2: 4.61021	Sterimol/B3: 5.727
Sterimol/B4: 7.55679	Sterimol/L: 16.5158

Surface and Volume Properties
Accessible surface: 655.934	Positive charged surface: 338.859	Negative charged surface: 317.075	Volume: 375.875
Hydrophobic surface: 591.423	Hydrophilic surface: 64.511

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.