MMsINC Database Search


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MMsINC code: MMs01122783

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H25N3O/c1-5-17(4)23-22(26)21-14-20(18-12-11-15(2)16(3)13-18)24-25(21)19-9-7-6-8-10-19/h6-14,17H,5H2,1-4H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1217 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.03705	SlogP: 4.68444	Reactive groups: 0

Topological Properties
Globularity: 0.0566489	Sterimol/B1: 2.0616	Sterimol/B2: 2.51153	Sterimol/B3: 5.50992
Sterimol/B4: 10.7194	Sterimol/L: 16.0096

Surface and Volume Properties
Accessible surface: 649.155	Positive charged surface: 393.338	Negative charged surface: 255.817	Volume: 361.625
Hydrophobic surface: 568.443	Hydrophilic surface: 80.712

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.