MMsINC Database Search


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MMsINC code: MMs03323413

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(N1CCN(CC1)CC)c1ccccc1N

InChI:

InChI=1/C13H19N3O/c1-2-15-7-9-16(10-8-15)13(17)11-5-3-4-6-12(11)14/h3-6H,2,7-10,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2247 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -1.51984	SlogP: 1.0465	Reactive groups: 0

Topological Properties
Globularity: 0.129419	Sterimol/B1: 2.693	Sterimol/B2: 2.71461	Sterimol/B3: 4.29535
Sterimol/B4: 5.73151	Sterimol/L: 13.2626

Surface and Volume Properties
Accessible surface: 460.267	Positive charged surface: 339.95	Negative charged surface: 120.317	Volume: 238.875
Hydrophobic surface: 360.659	Hydrophilic surface: 99.608

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

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Ions/Tautomers related molecules

MMs03323414
PUBCHEM-ZINC05609693