MMsINC Database Search


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

MMsINC code: MMs02911212

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)\C(=C\c1ccc(OCCCC)cc1)\C#N

InChI:

InChI=1/C20H27N3O3/c1-2-3-12-26-19-6-4-17(5-7-19)15-18(16-21)20(24)22-8-9-23-10-13-25-14-11-23/h4-7,15H,2-3,8-14H2,1H3,(H,22,24)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.236 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.70774	SlogP: 2.22088	Reactive groups: 0

Topological Properties
Globularity: 0.0182768	Sterimol/B1: 2.49837	Sterimol/B2: 3.58802	Sterimol/B3: 3.63688
Sterimol/B4: 7.19091	Sterimol/L: 22.5998

Surface and Volume Properties
Accessible surface: 693.139	Positive charged surface: 504.777	Negative charged surface: 188.362	Volume: 364.5
Hydrophobic surface: 551.432	Hydrophilic surface: 141.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02911213
PUBCHEM-ZINC02697145