MMsINC Database Search


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MMsINC code: MMs01122778

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1C)C

InChI:

InChI=1/C22H25N3O/c1-5-17(4)23-22(26)21-14-19(18-9-7-6-8-10-18)24-25(21)20-13-15(2)11-12-16(20)3/h6-14,17H,5H2,1-4H3,(H,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4733 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.7236	SlogP: 4.68444	Reactive groups: 0

Topological Properties
Globularity: 0.138166	Sterimol/B1: 2.04519	Sterimol/B2: 3.59236	Sterimol/B3: 6.4861
Sterimol/B4: 6.98804	Sterimol/L: 16.0855

Surface and Volume Properties
Accessible surface: 602.884	Positive charged surface: 350.011	Negative charged surface: 252.873	Volume: 360.25
Hydrophobic surface: 521.501	Hydrophilic surface: 81.383

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.