MMsINC Database Search


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MMsINC code: MMs01219335

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O1CCCC1CNC(=O)c1c(n(nc1CCC)-c1ccc(OC)cc1)CC

InChI:

InChI=1/C21H29N3O3/c1-4-7-18-20(21(25)22-14-17-8-6-13-27-17)19(5-2)24(23-18)15-9-11-16(26-3)12-10-15/h9-12,17H,4-8,13-14H2,1-3H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9045 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -3.97586	SlogP: 3.30454	Reactive groups: 0

Topological Properties
Globularity: 0.0822929	Sterimol/B1: 2.33194	Sterimol/B2: 3.36727	Sterimol/B3: 5.06379
Sterimol/B4: 9.85452	Sterimol/L: 18.9288

Surface and Volume Properties
Accessible surface: 681.811	Positive charged surface: 499.498	Negative charged surface: 182.313	Volume: 379.375
Hydrophobic surface: 579.271	Hydrophilic surface: 102.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.