MMsINC Database Search


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MMsINC code: MMs00172224

Type: Neutral
Formula: C₂₃H₂₉N₃O₄

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1ccc(N2CCN(CC2)C(=O)C(C)C)cc1

InChI:

InChI=1/C23H29N3O4/c1-16(2)23(28)26-14-12-25(13-15-26)18-10-8-17(9-11-18)24-22(27)21-19(29-3)6-5-7-20(21)30-4/h5-11,16H,12-15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.546 kcal/mol

Physical Properties
Molecular Weight: 411.502 g/mol	logS: -4.00936	SlogP: 3.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0417486	Sterimol/B1: 3.72122	Sterimol/B2: 4.23026	Sterimol/B3: 5.48021
Sterimol/B4: 6.18516	Sterimol/L: 21.177

Surface and Volume Properties
Accessible surface: 723.611	Positive charged surface: 534.606	Negative charged surface: 189.005	Volume: 402.875
Hydrophobic surface: 602.678	Hydrophilic surface: 120.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.