MMsINC Database Search


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

MMsINC code: MMs03019095

Type: Neutral
Formula: C₁₇H₂₉N₃O₃

SMILES:

O(CC(O)CNC(C)C)c1ccc(NC(=O)NCCCC)cc1

InChI:

InChI=1/C17H29N3O3/c1-4-5-10-18-17(22)20-14-6-8-16(9-7-14)23-12-15(21)11-19-13(2)3/h6-9,13,15,19,21H,4-5,10-12H2,1-3H3,(H2,18,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.721 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -2.74159	SlogP: 2.3459	Reactive groups: 0

Topological Properties
Globularity: 0.0160302	Sterimol/B1: 2.50176	Sterimol/B2: 3.4195	Sterimol/B3: 3.75639
Sterimol/B4: 4.0473	Sterimol/L: 24.0798

Surface and Volume Properties
Accessible surface: 677.855	Positive charged surface: 493.316	Negative charged surface: 184.54	Volume: 337.5
Hydrophobic surface: 485.884	Hydrophilic surface: 191.971

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03019096
PUBCHEM-ZINC03601816