MMsINC Database Search


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MMsINC code: MMs01911883

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

O(CCCn1c2c(nc1\C=C\c1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C25H24N2O/c1-20-12-15-22(16-13-20)28-19-7-18-27-24-11-6-5-10-23(24)26-25(27)17-14-21-8-3-2-4-9-21/h2-6,8-17H,7,18-19H2,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0494 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -6.2981	SlogP: 6.25062	Reactive groups: 0

Topological Properties
Globularity: 0.0437077	Sterimol/B1: 3.25396	Sterimol/B2: 4.37185	Sterimol/B3: 7.00173
Sterimol/B4: 8.94282	Sterimol/L: 17.532

Surface and Volume Properties
Accessible surface: 708.072	Positive charged surface: 407.863	Negative charged surface: 300.209	Volume: 385.625
Hydrophobic surface: 683.038	Hydrophilic surface: 25.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.