MMsINC Database Search


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MMsINC code: MMs01830481

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

Oc1ccc(cc1CNc1nc2c(n1CCCCC)cccc2)C

InChI:

InChI=1/C20H25N3O/c1-3-4-7-12-23-18-9-6-5-8-17(18)22-20(23)21-14-16-13-15(2)10-11-19(16)24/h5-6,8-11,13,24H,3-4,7,12,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4001 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.53608	SlogP: 5.38542	Reactive groups: 0

Topological Properties
Globularity: 0.116235	Sterimol/B1: 2.21424	Sterimol/B2: 3.93743	Sterimol/B3: 4.39726
Sterimol/B4: 11.6367	Sterimol/L: 15.6366

Surface and Volume Properties
Accessible surface: 636.233	Positive charged surface: 425.004	Negative charged surface: 211.229	Volume: 341.25
Hydrophobic surface: 541.46	Hydrophilic surface: 94.773

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

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Ions/Tautomers related molecules: no related molecules available.