MMsINC Database Search


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MMsINC code: MMs03164538

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(C)c1cc2c3N(C(=O)/C(=N\c4ccc(cc4)C(C)C)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C24H28N2O2/c1-14(2)16-7-9-17(10-8-16)25-21-20-12-18(28-6)11-19-15(3)13-24(4,5)26(22(19)20)23(21)27/h7-12,14-15H,13H2,1-6H3/b25-21+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.459 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -6.96338	SlogP: 5.5718	Reactive groups: 0

Topological Properties
Globularity: 0.058349	Sterimol/B1: 2.44648	Sterimol/B2: 3.26857	Sterimol/B3: 4.06701
Sterimol/B4: 7.88554	Sterimol/L: 16.528

Surface and Volume Properties
Accessible surface: 608.299	Positive charged surface: 413.64	Negative charged surface: 194.659	Volume: 383
Hydrophobic surface: 457.662	Hydrophilic surface: 150.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.