MMsINC Database Search


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MMsINC code: MMs01180694

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

o1cccc1CN(C(=O)c1cc2CCOc2cc1)Cc1ccccc1

InChI:

InChI=1/C21H19NO3/c23-21(18-8-9-20-17(13-18)10-12-25-20)22(15-19-7-4-11-24-19)14-16-5-2-1-3-6-16/h1-9,11,13H,10,12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.757 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.94664	SlogP: 4.58987	Reactive groups: 0

Topological Properties
Globularity: 0.0762096	Sterimol/B1: 2.6722	Sterimol/B2: 2.88789	Sterimol/B3: 4.53499
Sterimol/B4: 10.3713	Sterimol/L: 14.6572

Surface and Volume Properties
Accessible surface: 577.884	Positive charged surface: 339.111	Negative charged surface: 238.773	Volume: 325.125
Hydrophobic surface: 522.853	Hydrophilic surface: 55.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.