MMsINC Database Search


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MMsINC code: MMs03457238

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

Oc1ccc(cc1\C=N\CC\N=C\c1cc(ccc1O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C24H32N2O2/c1-23(2,3)19-7-9-21(27)17(13-19)15-25-11-12-26-16-18-14-20(24(4,5)6)8-10-22(18)28/h7-10,13-16,27-28H,11-12H2,1-6H3/b25-15+,26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.865 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -6.69624	SlogP: 5.2308	Reactive groups: 0

Topological Properties
Globularity: 0.0326823	Sterimol/B1: 3.36987	Sterimol/B2: 3.84515	Sterimol/B3: 4.04738
Sterimol/B4: 6.17965	Sterimol/L: 21.1461

Surface and Volume Properties
Accessible surface: 725.08	Positive charged surface: 522.251	Negative charged surface: 202.83	Volume: 408.875
Hydrophobic surface: 516.906	Hydrophilic surface: 208.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.