MMsINC Database Search


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MMsINC code: MMs01047569

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H22N2O3/c1-2-23-13-16(17-5-3-4-6-18(17)23)8-10-21(24)22-12-15-7-9-19-20(11-15)26-14-25-19/h3-7,9,11,13H,2,8,10,12,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6299 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.70852	SlogP: 4.17167	Reactive groups: 0

Topological Properties
Globularity: 0.0519447	Sterimol/B1: 2.44468	Sterimol/B2: 3.21574	Sterimol/B3: 4.68598
Sterimol/B4: 7.43841	Sterimol/L: 19.5622

Surface and Volume Properties
Accessible surface: 642.024	Positive charged surface: 430.386	Negative charged surface: 207.914	Volume: 346.25
Hydrophobic surface: 502.561	Hydrophilic surface: 139.463

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.