MMsINC Database Search


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MMsINC code: MMs03513764

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC(C)C

InChI:

InChI=1/C22H24N2O2/c1-4-26-17-11-9-16(10-12-17)21-13-19(22(25)23-14-15(2)3)18-7-5-6-8-20(18)24-21/h5-13,15H,4,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8998 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.62307	SlogP: 4.6863	Reactive groups: 0

Topological Properties
Globularity: 0.018375	Sterimol/B1: 2.75716	Sterimol/B2: 3.34165	Sterimol/B3: 5.04001
Sterimol/B4: 9.81834	Sterimol/L: 16.0918

Surface and Volume Properties
Accessible surface: 654.496	Positive charged surface: 405.008	Negative charged surface: 238.109	Volume: 358.5
Hydrophobic surface: 531.702	Hydrophilic surface: 122.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.