MMsINC Database Search


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MMsINC code: MMs01262959

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H23N3O/c1-16-6-5-9-21(17(16)2)24-12-14-25(15-13-24)22(26)20-11-10-18-7-3-4-8-19(18)23-20/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.778 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.67146	SlogP: 3.81404	Reactive groups: 0

Topological Properties
Globularity: 0.0824048	Sterimol/B1: 3.36258	Sterimol/B2: 3.96113	Sterimol/B3: 5.36329
Sterimol/B4: 6.59766	Sterimol/L: 17.6126

Surface and Volume Properties
Accessible surface: 607.743	Positive charged surface: 383.825	Negative charged surface: 218.512	Volume: 347
Hydrophobic surface: 547.221	Hydrophilic surface: 60.522

Pharmacophoric Properties
Hydrogen bond donors: 0	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.