MMsINC Database Search


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MMsINC code: MMs02258496

Type: Tautomer
Formula: C₁₃H₁₉N₃

SMILES:

N1CCCN=C1c1ccc(NCCC)cc1

InChI:

InChI=1/C13H19N3/c1-2-8-14-12-6-4-11(5-7-12)13-15-9-3-10-16-13/h4-7,14H,2-3,8-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.756 kcal/mol

Physical Properties
Molecular Weight: 217.316 g/mol	logS: -2.30183	SlogP: 2.2484	Reactive groups: 0

Topological Properties
Globularity: 0.0179203	Sterimol/B1: 2.89117	Sterimol/B2: 2.96241	Sterimol/B3: 2.9944
Sterimol/B4: 5.21082	Sterimol/L: 16.6579

Surface and Volume Properties
Accessible surface: 479.588	Positive charged surface: 367.768	Negative charged surface: 111.82	Volume: 234.875
Hydrophobic surface: 395.628	Hydrophilic surface: 83.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02258495
NCID-ZINC01606531