MMsINC Database Search


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MMsINC code: MMs02852844

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)CC\N=C\OCC

InChI:

InChI=1/C18H21NO2/c1-2-20-15-19-13-14-21-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,2,13-14H2,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.226 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.99541	SlogP: 3.9529	Reactive groups: 0

Topological Properties
Globularity: 0.149652	Sterimol/B1: 3.1797	Sterimol/B2: 4.90978	Sterimol/B3: 5.35569
Sterimol/B4: 5.99431	Sterimol/L: 16.4961

Surface and Volume Properties
Accessible surface: 586.926	Positive charged surface: 397.133	Negative charged surface: 189.793	Volume: 304
Hydrophobic surface: 531.151	Hydrophilic surface: 55.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.