MMsINC Database Search


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MMsINC code: MMs01472113

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1CCc1ccccc1)CC(=O)NCC=C

InChI:

InChI=1/C20H21NO3/c1-2-14-21-19(22)15-24-20(23)18-11-7-6-10-17(18)13-12-16-8-4-3-5-9-16/h2-11H,1,12-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0165 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.92671	SlogP: 2.93074	Reactive groups: 0

Topological Properties
Globularity: 0.0192986	Sterimol/B1: 2.19693	Sterimol/B2: 3.30113	Sterimol/B3: 4.92919
Sterimol/B4: 8.54092	Sterimol/L: 17.9535

Surface and Volume Properties
Accessible surface: 623.08	Positive charged surface: 376.71	Negative charged surface: 246.37	Volume: 329.125
Hydrophobic surface: 494.672	Hydrophilic surface: 128.408

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.