MMsINC Database Search


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MMsINC code: MMs01731251

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C)c1ccccc1\C=C\C(=O)N1CC(CCC1)c1ccccc1

InChI:

InChI=1/C21H23NO2/c1-24-20-12-6-5-10-18(20)13-14-21(23)22-15-7-11-19(16-22)17-8-3-2-4-9-17/h2-6,8-10,12-14,19H,7,11,15-16H2,1H3/b14-13+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.01 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.23753	SlogP: 4.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0472206	Sterimol/B1: 3.50928	Sterimol/B2: 3.80825	Sterimol/B3: 4.47197
Sterimol/B4: 6.53149	Sterimol/L: 15.7706

Surface and Volume Properties
Accessible surface: 607.657	Positive charged surface: 396.603	Negative charged surface: 211.054	Volume: 330.625
Hydrophobic surface: 569.833	Hydrophilic surface: 37.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.