MMsINC Database Search


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MMsINC code: MMs02760041

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

Oc1ccc(cc1\C=N\c1ccc(NC2CCCCC2)cc1)C

InChI:

InChI=1/C20H24N2O/c1-15-7-12-20(23)16(13-15)14-21-17-8-10-19(11-9-17)22-18-5-3-2-4-6-18/h7-14,18,22-23H,2-6H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8486 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.68919	SlogP: 5.19582	Reactive groups: 0

Topological Properties
Globularity: 0.0265162	Sterimol/B1: 2.32931	Sterimol/B2: 2.99533	Sterimol/B3: 3.70589
Sterimol/B4: 6.99907	Sterimol/L: 18.5094

Surface and Volume Properties
Accessible surface: 604.064	Positive charged surface: 417.824	Negative charged surface: 186.24	Volume: 325.5
Hydrophobic surface: 539.446	Hydrophilic surface: 64.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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.