MMsINC Database Search


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MMsINC code: MMs01886509

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C(NC)C(=O)c1ccccc1)c1ccc(cc1)C)C

InChI:

InChI=1/C18H21NO2/c1-13-9-11-15(12-10-13)18(21-3)16(19-2)17(20)14-7-5-4-6-8-14/h4-12,16,18-19H,1-3H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.905 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.84119	SlogP: 3.24892	Reactive groups: 0

Topological Properties
Globularity: 0.142405	Sterimol/B1: 3.5805	Sterimol/B2: 4.2183	Sterimol/B3: 5.17166
Sterimol/B4: 5.37516	Sterimol/L: 15.8356

Surface and Volume Properties
Accessible surface: 537.917	Positive charged surface: 351.226	Negative charged surface: 186.691	Volume: 296.375
Hydrophobic surface: 506.971	Hydrophilic surface: 30.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.