MMsINC Database Search


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MMsINC code: MMs03810725

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

Oc1cc(ccc1/C(=N\N=C(/CCCC)\c1ccc(cc1O)C)/CCCC)C

InChI:

InChI=1/C24H32N2O2/c1-5-7-9-21(19-13-11-17(3)15-23(19)27)25-26-22(10-8-6-2)20-14-12-18(4)16-24(20)28/h11-16,27-28H,5-10H2,1-4H3/b25-21-,26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.017 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -6.79358	SlogP: 6.28844	Reactive groups: 0

Topological Properties
Globularity: 0.201537	Sterimol/B1: 2.06767	Sterimol/B2: 2.51764	Sterimol/B3: 6.79868
Sterimol/B4: 11.9754	Sterimol/L: 15.2882

Surface and Volume Properties
Accessible surface: 743.284	Positive charged surface: 511.646	Negative charged surface: 231.637	Volume: 408.5
Hydrophobic surface: 614.966	Hydrophilic surface: 128.318

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.