MMsINC Database Search


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MMsINC code: MMs00446193

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(N)CN1CC(NCC1)(C)c1ccccc1

InChI:

InChI=1/C13H19N3O/c1-13(11-5-3-2-4-6-11)10-16(8-7-15-13)9-12(14)17/h2-6,15H,7-10H2,1H3,(H2,14,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.734 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -1.77788	SlogP: 0.6038	Reactive groups: 0

Topological Properties
Globularity: 0.0877212	Sterimol/B1: 2.0978	Sterimol/B2: 3.75831	Sterimol/B3: 5.05539
Sterimol/B4: 5.33225	Sterimol/L: 14.4409

Surface and Volume Properties
Accessible surface: 453.133	Positive charged surface: 317.068	Negative charged surface: 136.064	Volume: 237.375
Hydrophobic surface: 319.812	Hydrophilic surface: 133.321

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

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

MMs00446194
AURORAFEINCHEMIE-ZINC00191252