MMsINC Database Search


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MMsINC code: MMs00694760

Type: Tautomer
Formula: C₁₃H₂₁N₃

SMILES:

NCCCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C13H21N3/c14-7-4-8-15-9-11-16(12-10-15)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.295 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -1.25215	SlogP: 1.1574	Reactive groups: 0

Topological Properties
Globularity: 0.0486974	Sterimol/B1: 2.62108	Sterimol/B2: 3.43141	Sterimol/B3: 3.67783
Sterimol/B4: 4.43776	Sterimol/L: 16.1441

Surface and Volume Properties
Accessible surface: 478.724	Positive charged surface: 370.674	Negative charged surface: 108.05	Volume: 240.625
Hydrophobic surface: 395.145	Hydrophilic surface: 83.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00694759
CHEMBRIDGE-ZINC01604123