MMsINC Database Search


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MMsINC code: MMs00418007

Type: Neutral
Formula: C₁₂H₂₃N₃O

SMILES:

O=C(N)CN1CCC(N2CCCCC2)CC1

InChI:

InChI=1/C12H23N3O/c13-12(16)10-14-8-4-11(5-9-14)15-6-2-1-3-7-15/h11H,1-10H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9997 kcal/mol

Physical Properties
Molecular Weight: 225.336 g/mol	logS: -0.97141	SlogP: 0.422	Reactive groups: 0

Topological Properties
Globularity: 0.108719	Sterimol/B1: 2.67837	Sterimol/B2: 3.30096	Sterimol/B3: 4.32643
Sterimol/B4: 4.71441	Sterimol/L: 14.5198

Surface and Volume Properties
Accessible surface: 454.526	Positive charged surface: 380.958	Negative charged surface: 73.5684	Volume: 235.5
Hydrophobic surface: 348.357	Hydrophilic surface: 106.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00418008
ASINEX-ZINC04968968