MMsINC Database Search


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MMsINC code: MMs01557218

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C20H21NO3/c1-14-6-4-9-16(12-14)20(23)24-13-19(22)21-18-11-5-8-15-7-2-3-10-17(15)18/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2408 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.08186	SlogP: 3.44109	Reactive groups: 0

Topological Properties
Globularity: 0.0444588	Sterimol/B1: 2.63023	Sterimol/B2: 4.22317	Sterimol/B3: 4.75755
Sterimol/B4: 5.59449	Sterimol/L: 18.4502

Surface and Volume Properties
Accessible surface: 607.975	Positive charged surface: 374.867	Negative charged surface: 233.108	Volume: 322.75
Hydrophobic surface: 531.969	Hydrophilic surface: 76.006

Pharmacophoric Properties
Hydrogen bond donors: 1	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.