MMsINC Database Search


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MMsINC code: MMs00148646

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(CC(=O)Nc1ccccc1N1CCN(CC1)C(=O)C(C)C)c1ccccc1C

InChI:

InChI=1/C23H29N3O3/c1-17(2)23(28)26-14-12-25(13-15-26)20-10-6-5-9-19(20)24-22(27)16-29-21-11-7-4-8-18(21)3/h4-11,17H,12-16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.497 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -4.14589	SlogP: 3.31712	Reactive groups: 0

Topological Properties
Globularity: 0.0581881	Sterimol/B1: 2.25308	Sterimol/B2: 5.41195	Sterimol/B3: 5.70336
Sterimol/B4: 7.00393	Sterimol/L: 18.8024

Surface and Volume Properties
Accessible surface: 706.657	Positive charged surface: 475.52	Negative charged surface: 231.137	Volume: 396.875
Hydrophobic surface: 592.743	Hydrophilic surface: 113.914

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.