MMsINC Database Search


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MMsINC code: MMs01334075

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-22(25-16-14-24(15-17-25)21-8-4-5-13-23-21)18-9-11-20(12-10-18)27-19-6-2-1-3-7-19/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.347 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.13144	SlogP: 3.8363	Reactive groups: 0

Topological Properties
Globularity: 0.0488	Sterimol/B1: 2.81375	Sterimol/B2: 3.2169	Sterimol/B3: 4.32774
Sterimol/B4: 7.94089	Sterimol/L: 18.604

Surface and Volume Properties
Accessible surface: 634.94	Positive charged surface: 412.514	Negative charged surface: 222.426	Volume: 350.125
Hydrophobic surface: 581.672	Hydrophilic surface: 53.268

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.