MMsINC Database Search


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

MMsINC code: MMs01948550

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O(C(C)C)CCCNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H23N3O2/c1-12(2)21-11-5-10-17-16(20)9-8-15-18-13-6-3-4-7-14(13)19-15/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4197 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.72475	SlogP: 2.42677	Reactive groups: 0

Topological Properties
Globularity: 0.0218374	Sterimol/B1: 2.45422	Sterimol/B2: 2.89286	Sterimol/B3: 4.50912
Sterimol/B4: 4.95758	Sterimol/L: 21.1323

Surface and Volume Properties
Accessible surface: 609.669	Positive charged surface: 437.639	Negative charged surface: 172.03	Volume: 300
Hydrophobic surface: 471.634	Hydrophilic surface: 138.035

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.