MMsINC Database Search


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MMsINC code: MMs00620571

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(Nc1c2c(cccc2)c(N(C)C)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H26N2O/c1-23(2,3)17-12-10-16(11-13-17)22(26)24-20-14-15-21(25(4)5)19-9-7-6-8-18(19)20/h6-15H,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.527 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.17974	SlogP: 5.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0343792	Sterimol/B1: 2.13912	Sterimol/B2: 3.93795	Sterimol/B3: 4.91946
Sterimol/B4: 5.9933	Sterimol/L: 18.4017

Surface and Volume Properties
Accessible surface: 632.572	Positive charged surface: 417.323	Negative charged surface: 206.272	Volume: 364.625
Hydrophobic surface: 548.447	Hydrophilic surface: 84.125

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.