MMsINC Database Search


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MMsINC code: MMs00606389

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(N(C(C)C)C(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.976 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.71758	SlogP: 5.1608	Reactive groups: 0

Topological Properties
Globularity: 0.12751	Sterimol/B1: 2.14274	Sterimol/B2: 3.5461	Sterimol/B3: 6.54854
Sterimol/B4: 9.13459	Sterimol/L: 15.0729

Surface and Volume Properties
Accessible surface: 580.761	Positive charged surface: 331.547	Negative charged surface: 241.259	Volume: 348.25
Hydrophobic surface: 476.248	Hydrophilic surface: 104.513

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.