MMsINC Database Search


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MMsINC code: MMs02922003

Type: Neutral
Formula: C₂₄H₂₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C\C(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21Cl2NO/c25-22-13-11-18(17-23(22)26)12-14-24(28)27-16-15-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,17,21H,15-16H2,(H,27,28)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.78 kcal/mol

Physical Properties
Molecular Weight: 410.344 g/mol	logS: -7.17901	SlogP: 6.345	Reactive groups: 0

Topological Properties
Globularity: 0.0636792	Sterimol/B1: 2.39909	Sterimol/B2: 3.24645	Sterimol/B3: 5.25483
Sterimol/B4: 8.69717	Sterimol/L: 19.9896

Surface and Volume Properties
Accessible surface: 711.727	Positive charged surface: 333.894	Negative charged surface: 377.833	Volume: 390.375
Hydrophobic surface: 658.89	Hydrophilic surface: 52.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.