MMsINC Database Search


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MMsINC code: MMs01132035

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1n(Cc2cc(ccc2)C)c(cc1C)C

InChI:

InChI=1/C23H26N2O/c1-16-9-8-10-20(13-16)15-25-18(3)14-17(2)22(25)23(26)24-19(4)21-11-6-5-7-12-21/h5-14,19H,15H2,1-4H3,(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.312 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -4.83195	SlogP: 5.31456	Reactive groups: 0

Topological Properties
Globularity: 0.187652	Sterimol/B1: 2.30405	Sterimol/B2: 4.2396	Sterimol/B3: 5.89414
Sterimol/B4: 7.4965	Sterimol/L: 14.1815

Surface and Volume Properties
Accessible surface: 583.011	Positive charged surface: 358.846	Negative charged surface: 224.166	Volume: 365.75
Hydrophobic surface: 524.817	Hydrophilic surface: 58.194

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