MMsINC Database Search


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MMsINC code: MMs02678417

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1nc2cc(ccc2cc1CN(C(=O)C)CCc1ccccc1)C

InChI:

InChI=1/C21H22N2O2/c1-15-8-9-18-13-19(21(25)22-20(18)12-15)14-23(16(2)24)11-10-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9491 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.27352	SlogP: 4.10639	Reactive groups: 0

Topological Properties
Globularity: 0.128675	Sterimol/B1: 2.74249	Sterimol/B2: 3.92735	Sterimol/B3: 5.17765
Sterimol/B4: 7.66788	Sterimol/L: 16.9682

Surface and Volume Properties
Accessible surface: 609.933	Positive charged surface: 357.172	Negative charged surface: 248.672	Volume: 338.75
Hydrophobic surface: 498.849	Hydrophilic surface: 111.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.