MMsINC Database Search


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MMsINC code: MMs01085569

Type: Neutral
Formula: C₂₁H₂₅ClN₂O

SMILES:

ClCCCCCCNC(=O)Nc1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C21H25ClN2O/c22-16-6-1-2-7-17-23-21(25)24-20-14-12-19(13-15-20)11-10-18-8-4-3-5-9-18/h3-5,8-15H,1-2,6-7,16-17H2,(H2,23,24,25)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5507 kcal/mol

Physical Properties
Molecular Weight: 356.897 g/mol	logS: -5.87473	SlogP: 5.7777	Reactive groups: 1

Topological Properties
Globularity: 0.00782622	Sterimol/B1: 2.66636	Sterimol/B2: 3.04742	Sterimol/B3: 3.4497
Sterimol/B4: 5.03011	Sterimol/L: 25.9268

Surface and Volume Properties
Accessible surface: 702.277	Positive charged surface: 417.947	Negative charged surface: 284.33	Volume: 364.125
Hydrophobic surface: 563.555	Hydrophilic surface: 138.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.