MMsINC Database Search


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MMsINC code: MMs00841886

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC1CCCCCC1)c1cc2ncn(c2cc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.328 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.12886	SlogP: 4.78652	Reactive groups: 0

Topological Properties
Globularity: 0.0379095	Sterimol/B1: 2.51426	Sterimol/B2: 4.48439	Sterimol/B3: 4.69183
Sterimol/B4: 4.70388	Sterimol/L: 19.825

Surface and Volume Properties
Accessible surface: 631.933	Positive charged surface: 408.861	Negative charged surface: 223.072	Volume: 355.75
Hydrophobic surface: 569.724	Hydrophilic surface: 62.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.