MMsINC Database Search


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MMsINC code: MMs00629681

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(C(C)(C)C)C)c1cc(nc2c1cc(cc2)C)-c1ncccc1

InChI:

InChI=1/C22H25N3O/c1-14-9-10-18-16(12-14)17(21(26)24-15(2)22(3,4)5)13-20(25-18)19-8-6-7-11-23-19/h6-13,15H,1-5H3,(H,24,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.282 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.95904	SlogP: 4.76962	Reactive groups: 0

Topological Properties
Globularity: 0.0611279	Sterimol/B1: 1.969	Sterimol/B2: 3.77673	Sterimol/B3: 3.83602
Sterimol/B4: 13.0861	Sterimol/L: 14.3232

Surface and Volume Properties
Accessible surface: 633.789	Positive charged surface: 394.449	Negative charged surface: 234.029	Volume: 356.875
Hydrophobic surface: 512.85	Hydrophilic surface: 120.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.