MMsINC Database Search


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

MMsINC code: MMs00804079

Type: Neutral
Formula: C₁₁H₂₃N₃O

SMILES:

O=C(N(CC)CC)N1CCN(CC1)CC

InChI:

InChI=1/C11H23N3O/c1-4-12-7-9-14(10-8-12)11(15)13(5-2)6-3/h4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.511 kcal/mol

Physical Properties
Molecular Weight: 213.325 g/mol	logS: -0.42071	SlogP: 1.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0737429	Sterimol/B1: 2.7672	Sterimol/B2: 3.34235	Sterimol/B3: 3.7439
Sterimol/B4: 5.36322	Sterimol/L: 14.1461

Surface and Volume Properties
Accessible surface: 447.545	Positive charged surface: 362.072	Negative charged surface: 85.4727	Volume: 231.75
Hydrophobic surface: 355.45	Hydrophilic surface: 92.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00804080
CHEMBRIDGE-ZINC04857775