MMsINC Database Search


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MMsINC code: MMs00913244

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)CNc1nc2c(n1CCCCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1395 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.47449	SlogP: 5.38	Reactive groups: 0

Topological Properties
Globularity: 0.0681239	Sterimol/B1: 2.20168	Sterimol/B2: 3.38708	Sterimol/B3: 3.80789
Sterimol/B4: 11.6383	Sterimol/L: 17.5088

Surface and Volume Properties
Accessible surface: 645.663	Positive charged surface: 454.226	Negative charged surface: 191.437	Volume: 341.375
Hydrophobic surface: 574.647	Hydrophilic surface: 71.016

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.