MMsINC Database Search


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MMsINC code: MMs00417644

Type: Neutral
Formula: C₁₃H₂₅N₃O

SMILES:

O=C(N1CCCCC1C)CN1CCN(CC1)C

InChI:

InChI=1/C13H25N3O/c1-12-5-3-4-6-16(12)13(17)11-15-9-7-14(2)8-10-15/h12H,3-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0243 kcal/mol

Physical Properties
Molecular Weight: 239.363 g/mol	logS: -0.6831	SlogP: 0.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0611782	Sterimol/B1: 2.25267	Sterimol/B2: 2.84057	Sterimol/B3: 3.71729
Sterimol/B4: 6.49207	Sterimol/L: 14.9418

Surface and Volume Properties
Accessible surface: 478.562	Positive charged surface: 428.388	Negative charged surface: 50.174	Volume: 255.25
Hydrophobic surface: 443.532	Hydrophilic surface: 35.03

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00417645
ASINEX-ZINC04968616