MMsINC Database Search


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MMsINC code: MMs00572153

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1cc(ccc1C)C(=O)Nc1cc(ccc1)\C=C\c1ccncc1

InChI:

InChI=1/C21H17ClN2O/c1-15-5-8-18(14-20(15)22)21(25)24-19-4-2-3-17(13-19)7-6-16-9-11-23-12-10-16/h2-14H,1H3,(H,24,25)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8238 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.86567	SlogP: 5.46612	Reactive groups: 0

Topological Properties
Globularity: 0.0114129	Sterimol/B1: 3.13737	Sterimol/B2: 3.21794	Sterimol/B3: 4.02176
Sterimol/B4: 7.36003	Sterimol/L: 19.908

Surface and Volume Properties
Accessible surface: 618.457	Positive charged surface: 331.888	Negative charged surface: 286.57	Volume: 336.125
Hydrophobic surface: 565.864	Hydrophilic surface: 52.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.