MMsINC Database Search


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MMsINC code: MMs00185506

Type: Neutral
Formula: C₂₄H₁₆ClNO₂

SMILES:

Clc1cc(N2C(=O)C3C(C4c5c(C3c3c4cccc3)cccc5)C2=O)ccc1

InChI:

InChI=1/C24H16ClNO2/c25-13-6-5-7-14(12-13)26-23(27)21-19-15-8-1-2-9-16(15)20(22(21)24(26)28)18-11-4-3-10-17(18)19/h1-12,19-22H/t19-,20+,21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.671 kcal/mol

Physical Properties
Molecular Weight: 385.85 g/mol	logS: -5.91704	SlogP: 4.7366	Reactive groups: 0

Topological Properties
Globularity: 0.195889	Sterimol/B1: 2.43262	Sterimol/B2: 3.7442	Sterimol/B3: 4.96696
Sterimol/B4: 8.68244	Sterimol/L: 14.9463

Surface and Volume Properties
Accessible surface: 600.444	Positive charged surface: 281.607	Negative charged surface: 318.837	Volume: 347
Hydrophobic surface: 537.475	Hydrophilic surface: 62.969

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.