MMsINC Database Search


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MMsINC code: MMs00397692

Type: Neutral
Formula: C₁₄H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)C(N1CCN(CC1)C)C

InChI:

InChI=1/C14H27N3O/c1-12(17-10-8-16(2)9-11-17)14(18)15-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,15,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.413 kcal/mol

Physical Properties
Molecular Weight: 253.39 g/mol	logS: -1.50608	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.074182	Sterimol/B1: 2.1023	Sterimol/B2: 2.96938	Sterimol/B3: 4.00161
Sterimol/B4: 6.03912	Sterimol/L: 16.1904

Surface and Volume Properties
Accessible surface: 510.857	Positive charged surface: 435.968	Negative charged surface: 74.8892	Volume: 274.875
Hydrophobic surface: 460.6	Hydrophilic surface: 50.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00397693
ASINEX-ZINC04895325