MMsINC Database Search


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MMsINC code: MMs00714774

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NCCCc1ccccc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C19H21NO/c1-16-9-11-18(12-10-16)13-14-19(21)20-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-14H,5,8,15H2,1H3,(H,20,21)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4192 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.54189	SlogP: 3.75719	Reactive groups: 0

Topological Properties
Globularity: 0.024906	Sterimol/B1: 2.51881	Sterimol/B2: 3.61613	Sterimol/B3: 3.61868
Sterimol/B4: 5.85987	Sterimol/L: 20.1281

Surface and Volume Properties
Accessible surface: 595.933	Positive charged surface: 350.518	Negative charged surface: 245.415	Volume: 302.75
Hydrophobic surface: 543.612	Hydrophilic surface: 52.321

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.