MMsINC Database Search


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MMsINC code: MMs01152380

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(CC)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H28N2O2/c1-6-17(3)25-24(27)22-15-23(19-9-13-21(28-5)14-10-19)26(18(22)4)20-11-7-16(2)8-12-20/h7-15,17H,6H2,1-5H3,(H,25,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.362 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -5.78116	SlogP: 5.29804	Reactive groups: 0

Topological Properties
Globularity: 0.0620478	Sterimol/B1: 2.06708	Sterimol/B2: 5.21104	Sterimol/B3: 5.53503
Sterimol/B4: 7.02014	Sterimol/L: 16.5562

Surface and Volume Properties
Accessible surface: 689.67	Positive charged surface: 460.02	Negative charged surface: 229.65	Volume: 394.375
Hydrophobic surface: 603.124	Hydrophilic surface: 86.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.