MMsINC Database Search


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MMsINC code: MMs02752052

Type: Neutral
Formula: C₂₄H₂₃NO

SMILES:

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

InChI:

InChI=1/C24H23NO/c26-24(17-16-20-10-4-1-5-11-20)25-19-18-23(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23H,18-19H2,(H,25,26)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2005 kcal/mol

Physical Properties
Molecular Weight: 341.454 g/mol	logS: -5.71043	SlogP: 5.0382	Reactive groups: 0

Topological Properties
Globularity: 0.0631239	Sterimol/B1: 3.99205	Sterimol/B2: 4.17603	Sterimol/B3: 4.4431
Sterimol/B4: 6.92757	Sterimol/L: 18.8573

Surface and Volume Properties
Accessible surface: 662.305	Positive charged surface: 367.334	Negative charged surface: 294.972	Volume: 362.25
Hydrophobic surface: 610.49	Hydrophilic surface: 51.815

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.