MMsINC Database Search


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MMsINC code: MMs02699392

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1CCC(CC1)(C\N=C\c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c21-18-8-6-16(7-9-18)14-20-15-19(10-12-22-13-11-19)17-4-2-1-3-5-17/h1-9,14,21H,10-13,15H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3457 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.39732	SlogP: 3.5595	Reactive groups: 0

Topological Properties
Globularity: 0.0695973	Sterimol/B1: 2.56166	Sterimol/B2: 3.46277	Sterimol/B3: 3.79725
Sterimol/B4: 8.58408	Sterimol/L: 14.0898

Surface and Volume Properties
Accessible surface: 529.143	Positive charged surface: 344.89	Negative charged surface: 184.253	Volume: 301.5
Hydrophobic surface: 453.248	Hydrophilic surface: 75.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.