MMsINC Database Search


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MMsINC code: MMs01325092

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C22H28N2O2/c1-2-3-17-26-19-13-11-18(12-14-19)22(25)23-20-9-5-6-10-21(20)24-15-7-4-8-16-24/h5-6,9-14H,2-4,7-8,15-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.953 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.13101	SlogP: 5.1081	Reactive groups: 0

Topological Properties
Globularity: 0.0379441	Sterimol/B1: 3.31112	Sterimol/B2: 4.20967	Sterimol/B3: 4.7532
Sterimol/B4: 6.82665	Sterimol/L: 19.0161

Surface and Volume Properties
Accessible surface: 665.671	Positive charged surface: 461.363	Negative charged surface: 204.308	Volume: 365.25
Hydrophobic surface: 597.904	Hydrophilic surface: 67.767

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.