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MMsINC code: MMs01535734

Type: Neutral
Formula: C₁₃H₂₅N₃O

SMILES:

O=C(N1CC(CC(C1)C)C)CN1CCNCC1

InChI:

InChI=1/C13H25N3O/c1-11-7-12(2)9-16(8-11)13(17)10-15-5-3-14-4-6-15/h11-12,14H,3-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0892 kcal/mol

Physical Properties
Molecular Weight: 239.363 g/mol	logS: -0.62848	SlogP: 0.3961	Reactive groups: 0

Topological Properties
Globularity: 0.106019	Sterimol/B1: 2.25982	Sterimol/B2: 2.80049	Sterimol/B3: 5.08271
Sterimol/B4: 5.57642	Sterimol/L: 13.9423

Surface and Volume Properties
Accessible surface: 472.847	Positive charged surface: 400.809	Negative charged surface: 72.0386	Volume: 254.625
Hydrophobic surface: 380.799	Hydrophilic surface: 92.048

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

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

MMs01535735
ENAMINE-ZINC04218731