MMsINC Database Search


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MMsINC code: MMs00842440

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N2O/c1-5-16(4)23-22(25)19-13-21(17-11-10-14(2)15(3)12-17)24-20-9-7-6-8-18(19)20/h6-13,16H,5H2,1-4H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8134 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.31876	SlogP: 5.04694	Reactive groups: 0

Topological Properties
Globularity: 0.0540956	Sterimol/B1: 1.969	Sterimol/B2: 2.47961	Sterimol/B3: 5.61186
Sterimol/B4: 10.4381	Sterimol/L: 15.3075

Surface and Volume Properties
Accessible surface: 621.802	Positive charged surface: 373.113	Negative charged surface: 237.992	Volume: 350.75
Hydrophobic surface: 539.801	Hydrophilic surface: 82.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.