MMsINC Database Search


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MMsINC code: MMs01895651

Type: Neutral
Formula: C₂₅H₃₂N₂O

SMILES:

Oc1ccccc1\C=N\N=C(\C)/c1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C25H32N2O/c1-7-18-14-21-22(25(5,6)13-12-24(21,3)4)15-20(18)17(2)27-26-16-19-10-8-9-11-23(19)28/h8-11,14-16,28H,7,12-13H2,1-6H3/b26-16+,27-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.442 kcal/mol

Physical Properties
Molecular Weight: 376.544 g/mol	logS: -8.36337	SlogP: 6.14667	Reactive groups: 0

Topological Properties
Globularity: 0.0432457	Sterimol/B1: 2.22134	Sterimol/B2: 2.64799	Sterimol/B3: 4.72342
Sterimol/B4: 7.6932	Sterimol/L: 18.6638

Surface and Volume Properties
Accessible surface: 658.709	Positive charged surface: 438.747	Negative charged surface: 219.962	Volume: 400.75
Hydrophobic surface: 523.083	Hydrophilic surface: 135.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.