MMsINC Database Search


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MMsINC code: MMs03508602

Type: Neutral
Formula: C₁₂H₂₄N₂O

SMILES:

O=C(N1CCN(CC1)CC)CCCCC

InChI:

InChI=1/C12H24N2O/c1-3-5-6-7-12(15)14-10-8-13(4-2)9-11-14/h3-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.737 kcal/mol

Physical Properties
Molecular Weight: 212.337 g/mol	logS: -1.78585	SlogP: 1.7308	Reactive groups: 0

Topological Properties
Globularity: 0.0417581	Sterimol/B1: 2.85892	Sterimol/B2: 2.91815	Sterimol/B3: 3.6306
Sterimol/B4: 5.28472	Sterimol/L: 16.483

Surface and Volume Properties
Accessible surface: 484.948	Positive charged surface: 405.009	Negative charged surface: 79.9392	Volume: 239.125
Hydrophobic surface: 408.101	Hydrophilic surface: 76.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03508603
PUBCHEM-ZINC06039975