MMsINC Database Search


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MMsINC code: MMs00604305

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)NC1CCCC1)/c1ccccc1

InChI:

InChI=1/C21H23NO2/c1-24-19-13-11-16(12-14-19)15-20(17-7-3-2-4-8-17)21(23)22-18-9-5-6-10-18/h2-4,7-8,11-15,18H,5-6,9-10H2,1H3,(H,22,23)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.708 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.82062	SlogP: 4.2946	Reactive groups: 0

Topological Properties
Globularity: 0.0655933	Sterimol/B1: 3.2574	Sterimol/B2: 3.93845	Sterimol/B3: 4.01173
Sterimol/B4: 6.23336	Sterimol/L: 17.8791

Surface and Volume Properties
Accessible surface: 588.478	Positive charged surface: 403.972	Negative charged surface: 184.506	Volume: 331.625
Hydrophobic surface: 547.82	Hydrophilic surface: 40.658

Pharmacophoric Properties
Hydrogen bond donors: 1	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.