MMsINC Database Search


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MMsINC code: MMs01171559

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1n(Cc2ccccc2C)c(cc1C)C

InChI:

InChI=1/C22H24N2O/c1-15-9-11-20(12-10-15)23-22(25)21-17(3)13-18(4)24(21)14-19-8-6-5-7-16(19)2/h5-13H,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.889 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.03462	SlogP: 5.28878	Reactive groups: 0

Topological Properties
Globularity: 0.103992	Sterimol/B1: 3.26454	Sterimol/B2: 4.59642	Sterimol/B3: 5.13445
Sterimol/B4: 7.00979	Sterimol/L: 15.2749

Surface and Volume Properties
Accessible surface: 589.237	Positive charged surface: 349.952	Negative charged surface: 239.285	Volume: 346.75
Hydrophobic surface: 556.99	Hydrophilic surface: 32.247

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