MMsINC Database Search


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MMsINC code: MMs01152554

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(NCCC(C)C)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H26N2O/c1-17(2)14-15-24-23(26)21-16-22(19-10-6-4-7-11-19)25(18(21)3)20-12-8-5-9-13-20/h4-13,16-17H,14-15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2847 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -5.96009	SlogP: 5.22862	Reactive groups: 0

Topological Properties
Globularity: 0.0356011	Sterimol/B1: 1.969	Sterimol/B2: 3.18495	Sterimol/B3: 3.68186
Sterimol/B4: 9.61281	Sterimol/L: 18.3053

Surface and Volume Properties
Accessible surface: 647.979	Positive charged surface: 405.062	Negative charged surface: 242.918	Volume: 367.375
Hydrophobic surface: 562.997	Hydrophilic surface: 84.982

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.