MMsINC Database Search


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MMsINC code: MMs01329677

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(CC(=O)N1CCN(CC1)c1ccccc1O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O3/c25-21-8-4-3-7-20(21)23-11-13-24(14-12-23)22(26)16-27-19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15,25H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.618 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.88836	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.0462823	Sterimol/B1: 3.00876	Sterimol/B2: 4.09765	Sterimol/B3: 4.31273
Sterimol/B4: 5.92173	Sterimol/L: 20.2122

Surface and Volume Properties
Accessible surface: 645.849	Positive charged surface: 398.79	Negative charged surface: 235.988	Volume: 355
Hydrophobic surface: 549.18	Hydrophilic surface: 96.669

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.