MMsINC Database Search


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MMsINC code: MMs02802122

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)=131.142 kcal/mol

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

Topological Properties
Globularity: 0.0544598	Sterimol/B1: 2.7864	Sterimol/B2: 4.18061	Sterimol/B3: 4.27455
Sterimol/B4: 8.54187	Sterimol/L: 16.9628

Surface and Volume Properties
Accessible surface: 652.153	Positive charged surface: 459.43	Negative charged surface: 192.722	Volume: 385.125
Hydrophobic surface: 524.909	Hydrophilic surface: 127.244

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.