MMsINC Database Search


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MMsINC code: MMs02710790

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CC(=O)N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.82 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.90326	SlogP: 3.37307	Reactive groups: 0

Topological Properties
Globularity: 0.0568678	Sterimol/B1: 1.969	Sterimol/B2: 3.36403	Sterimol/B3: 4.05509
Sterimol/B4: 11.0758	Sterimol/L: 17.5585

Surface and Volume Properties
Accessible surface: 644.982	Positive charged surface: 447.575	Negative charged surface: 197.407	Volume: 366.375
Hydrophobic surface: 609.563	Hydrophilic surface: 35.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02710791
PUBCHEM-ZINC00585304