MMsINC Database Search


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

MMsINC code: MMs00418087

Type: Neutral
Formula: C₁₆H₂₉N₃O

SMILES:

O=C(NC1CC1)C(N1CCC(N2CCCCC2)CC1)C

InChI:

InChI=1/C16H29N3O/c1-13(16(20)17-14-5-6-14)18-11-7-15(8-12-18)19-9-3-2-4-10-19/h13-15H,2-12H2,1H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6922 kcal/mol

Physical Properties
Molecular Weight: 279.428 g/mol	logS: -1.74501	SlogP: 1.6038	Reactive groups: 0

Topological Properties
Globularity: 0.0621743	Sterimol/B1: 2.14427	Sterimol/B2: 2.42046	Sterimol/B3: 5.07035
Sterimol/B4: 5.45192	Sterimol/L: 17.3652

Surface and Volume Properties
Accessible surface: 554.232	Positive charged surface: 438.275	Negative charged surface: 115.956	Volume: 301.75
Hydrophobic surface: 452.948	Hydrophilic surface: 101.284

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

MMs00418088
ASINEX-ZINC04969034