MMsINC Database Search


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MMsINC code: MMs01664900

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O=C(NCC(=O)NCCCc1ccccc1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C23H24N2O2/c26-22(16-20-13-6-12-19-11-4-5-14-21(19)20)25-17-23(27)24-15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14H,7,10,15-17H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7365 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.67407	SlogP: 3.24744	Reactive groups: 0

Topological Properties
Globularity: 0.0335155	Sterimol/B1: 2.09781	Sterimol/B2: 4.47183	Sterimol/B3: 5.09052
Sterimol/B4: 5.20391	Sterimol/L: 21.5731

Surface and Volume Properties
Accessible surface: 692.122	Positive charged surface: 424.653	Negative charged surface: 258.709	Volume: 368.125
Hydrophobic surface: 598.937	Hydrophilic surface: 93.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.