MMsINC Database Search


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MMsINC code: MMs00758095

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(\C=C(\N1CCCCC1)/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO/c1-17-10-12-19(13-11-17)21(23)16-20(18-8-4-2-5-9-18)22-14-6-3-7-15-22/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.09 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.15502	SlogP: 4.70472	Reactive groups: 1

Topological Properties
Globularity: 0.0808097	Sterimol/B1: 3.5257	Sterimol/B2: 3.59232	Sterimol/B3: 4.53499
Sterimol/B4: 8.03198	Sterimol/L: 14.7597

Surface and Volume Properties
Accessible surface: 578.905	Positive charged surface: 382.185	Negative charged surface: 196.72	Volume: 326.75
Hydrophobic surface: 555.286	Hydrophilic surface: 23.619

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.