MMsINC Database Search


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MMsINC code: MMs00268023

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C22H24N2O3/c1-2-3-9-14-24-18-13-8-7-12-17(18)20(25)19(22(24)27)21(26)23-15-16-10-5-4-6-11-16/h4-8,10-13,25H,2-3,9,14-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9888 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.29276	SlogP: 4.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0567739	Sterimol/B1: 2.43056	Sterimol/B2: 3.64383	Sterimol/B3: 4.23701
Sterimol/B4: 9.66056	Sterimol/L: 18.9046

Surface and Volume Properties
Accessible surface: 665.589	Positive charged surface: 415.041	Negative charged surface: 250.548	Volume: 362
Hydrophobic surface: 538.362	Hydrophilic surface: 127.227

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.