MMsINC Database Search


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MMsINC code: MMs00262758

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C22H24N2O3/c1-3-4-7-13-24-18-12-6-5-11-17(18)20(25)19(22(24)27)21(26)23-16-10-8-9-15(2)14-16/h5-6,8-12,14,25H,3-4,7,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.515 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.82264	SlogP: 4.43962	Reactive groups: 0

Topological Properties
Globularity: 0.0232656	Sterimol/B1: 2.60116	Sterimol/B2: 2.67054	Sterimol/B3: 3.48719
Sterimol/B4: 9.74848	Sterimol/L: 19.302

Surface and Volume Properties
Accessible surface: 655.06	Positive charged surface: 411.014	Negative charged surface: 244.046	Volume: 363.625
Hydrophobic surface: 541.376	Hydrophilic surface: 113.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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.