MMsINC Database Search


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MMsINC code: MMs02802131

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(CC)c1cc2c3N(C(=O)/C(=N/c4cc(cc(c4)C)C)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C24H28N2O2/c1-7-28-18-11-19-16(4)13-24(5,6)26-22(19)20(12-18)21(23(26)27)25-17-9-14(2)8-15(3)10-17/h8-12,16H,7,13H2,1-6H3/b25-21-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.282 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -6.73407	SlogP: 5.45534	Reactive groups: 0

Topological Properties
Globularity: 0.0814393	Sterimol/B1: 2.4826	Sterimol/B2: 3.83094	Sterimol/B3: 4.25774
Sterimol/B4: 11.2064	Sterimol/L: 15.0781

Surface and Volume Properties
Accessible surface: 658.376	Positive charged surface: 443.928	Negative charged surface: 214.448	Volume: 384
Hydrophobic surface: 551.118	Hydrophilic surface: 107.258

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.