MMsINC Database Search


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

MMsINC code: MMs01387152

Type: Neutral
Formula: C₁₄H₂₅N₃O₂

SMILES:

O=C(NC(=O)NC1CCCCC1)CN1CCCCC1

InChI:

InChI=1/C14H25N3O2/c18-13(11-17-9-5-2-6-10-17)16-14(19)15-12-7-3-1-4-8-12/h12H,1-11H2,(H2,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1659 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -2.11482	SlogP: 1.6308	Reactive groups: 0

Topological Properties
Globularity: 0.031767	Sterimol/B1: 2.98694	Sterimol/B2: 3.42622	Sterimol/B3: 3.56784
Sterimol/B4: 4.289	Sterimol/L: 17.1924

Surface and Volume Properties
Accessible surface: 536.948	Positive charged surface: 434.921	Negative charged surface: 102.027	Volume: 272.75
Hydrophobic surface: 445.521	Hydrophilic surface: 91.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01387153
ENAMINE-ZINC03347259