MMsINC Database Search


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MMsINC code: MMs01022657

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O1CCN(CC1)C(=O)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C24H28N2O2/c1-19-9-11-20(12-10-19)17-26-18-21(22-6-2-3-7-23(22)26)5-4-8-24(27)25-13-15-28-16-14-25/h2-3,6-7,9-12,18H,4-5,8,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8896 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -4.28739	SlogP: 4.44589	Reactive groups: 0

Topological Properties
Globularity: 0.0517841	Sterimol/B1: 2.27408	Sterimol/B2: 2.80451	Sterimol/B3: 5.28456
Sterimol/B4: 8.42925	Sterimol/L: 20.2375

Surface and Volume Properties
Accessible surface: 695.833	Positive charged surface: 484.346	Negative charged surface: 206.67	Volume: 387.625
Hydrophobic surface: 632.904	Hydrophilic surface: 62.929

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.