MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03154408

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCC(CC)C

InChI:

InChI=1/C19H29N3O2/c1-5-15(3)13-20-19-21-14-18(22(19)11-12-23-4)16-7-9-17(10-8-16)24-6-2/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5865 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -4.44269	SlogP: 4.3196	Reactive groups: 0

Topological Properties
Globularity: 0.021335	Sterimol/B1: 2.60688	Sterimol/B2: 3.55607	Sterimol/B3: 3.60758
Sterimol/B4: 7.85122	Sterimol/L: 20.7201

Surface and Volume Properties
Accessible surface: 655.138	Positive charged surface: 498.306	Negative charged surface: 156.833	Volume: 353.5
Hydrophobic surface: 542.247	Hydrophilic surface: 112.891

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.