MMsINC Database Search


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MMsINC code: MMs02931653

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(NCC(C)C)c1ccccc1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O2/c1-15(2)14-23-21(25)19-11-5-6-13-20(19)24-22(26)18-12-7-9-16-8-3-4-10-17(16)18/h3-13,15H,14H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.983 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -6.10963	SlogP: 4.4779	Reactive groups: 0

Topological Properties
Globularity: 0.0434213	Sterimol/B1: 2.60464	Sterimol/B2: 3.28322	Sterimol/B3: 3.68214
Sterimol/B4: 9.09637	Sterimol/L: 18.0614

Surface and Volume Properties
Accessible surface: 627.01	Positive charged surface: 371.696	Negative charged surface: 243.721	Volume: 347.5
Hydrophobic surface: 538.481	Hydrophilic surface: 88.529

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.