MMsINC Database Search


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MMsINC code: MMs01100652

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H17ClN2O/c22-19-11-5-4-10-18(19)13-14-21(25)24(20-12-6-7-15-23-20)16-17-8-2-1-3-9-17/h1-15H,16H2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.409 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.31001	SlogP: 5.248	Reactive groups: 0

Topological Properties
Globularity: 0.073836	Sterimol/B1: 2.33639	Sterimol/B2: 2.34698	Sterimol/B3: 4.78775
Sterimol/B4: 8.98356	Sterimol/L: 16.1311

Surface and Volume Properties
Accessible surface: 586.251	Positive charged surface: 299.095	Negative charged surface: 287.155	Volume: 335.375
Hydrophobic surface: 536.375	Hydrophilic surface: 49.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.