MMsINC Database Search


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MMsINC code: MMs01912518

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1cccc(-c2nc(N(CCC)CCC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C21H25N3O2/c1-4-13-24(14-5-2)21-15-9-6-7-11-17(15)22-20(23-21)16-10-8-12-18(26-3)19(16)25/h6-12,25H,4-5,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.383 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.80514	SlogP: 4.6374	Reactive groups: 0

Topological Properties
Globularity: 0.195972	Sterimol/B1: 2.35271	Sterimol/B2: 3.85743	Sterimol/B3: 8.18897
Sterimol/B4: 8.67436	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 640.763	Positive charged surface: 446.521	Negative charged surface: 187.52	Volume: 357.25
Hydrophobic surface: 529.345	Hydrophilic surface: 111.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.