MMsINC Database Search


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MMsINC code: MMs01748915

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C1N(CC(C1)c1nc2c(n1CC(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O/c1-15(2)13-25-20-7-5-4-6-19(20)23-22(25)17-12-21(26)24(14-17)18-10-8-16(3)9-11-18/h4-11,15,17H,12-14H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1674 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.56587	SlogP: 4.78762	Reactive groups: 0

Topological Properties
Globularity: 0.0808412	Sterimol/B1: 3.04329	Sterimol/B2: 5.42034	Sterimol/B3: 5.83031
Sterimol/B4: 5.91874	Sterimol/L: 17.5071

Surface and Volume Properties
Accessible surface: 628.111	Positive charged surface: 388.998	Negative charged surface: 239.113	Volume: 359.375
Hydrophobic surface: 540.339	Hydrophilic surface: 87.772

Pharmacophoric Properties
Hydrogen bond donors: 0	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.