MMsINC Database Search


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

MMsINC code: MMs01292091

Type: Neutral
Formula: C₁₃H₁₈N₃O+

SMILES:

O1CC[N+](CC1)(Cc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C13H18N3O/c1-16(6-8-17-9-7-16)10-13-14-11-4-2-3-5-12(11)15-13/h2-5H,6-10H2,1H3,(H,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0497 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.66895	SlogP: 1.8061	Reactive groups: 0

Topological Properties
Globularity: 0.106241	Sterimol/B1: 2.38967	Sterimol/B2: 2.67601	Sterimol/B3: 4.73435
Sterimol/B4: 5.21408	Sterimol/L: 13.8765

Surface and Volume Properties
Accessible surface: 434.189	Positive charged surface: 328.722	Negative charged surface: 105.467	Volume: 229.5
Hydrophobic surface: 361.917	Hydrophilic surface: 72.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.