MMsINC Database Search


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MMsINC code: MMs00872864

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)CCCC

InChI:

InChI=1/C20H25N3O/c1-4-6-8-18-16(7-5-2)19(17(13-21)20(22)23-18)14-9-11-15(24-3)12-10-14/h9-12H,4-8H2,1-3H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8226 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -5.72308	SlogP: 4.50612	Reactive groups: 0

Topological Properties
Globularity: 0.150686	Sterimol/B1: 2.09705	Sterimol/B2: 3.23235	Sterimol/B3: 6.35884
Sterimol/B4: 8.1172	Sterimol/L: 16.2091

Surface and Volume Properties
Accessible surface: 607.585	Positive charged surface: 432.042	Negative charged surface: 174.737	Volume: 339.125
Hydrophobic surface: 416.708	Hydrophilic surface: 190.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.