MMsINC Database Search


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MMsINC code: MMs00823645

Type: Ionized
Formula: C₁₂H₂₅N₂O+

SMILES:

O=C(NC1CCCCC1)C[NH+](CC)CC

InChI:

InChI=1/C12H24N2O/c1-3-14(4-2)10-12(15)13-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8697 kcal/mol

Physical Properties
Molecular Weight: 213.345 g/mol	logS: -1.76217	SlogP: 0.36	Reactive groups: 0

Topological Properties
Globularity: 0.0847436	Sterimol/B1: 2.43026	Sterimol/B2: 2.57044	Sterimol/B3: 4.46001
Sterimol/B4: 6.16747	Sterimol/L: 13.8996

Surface and Volume Properties
Accessible surface: 483.07	Positive charged surface: 394.669	Negative charged surface: 88.4006	Volume: 244.375
Hydrophobic surface: 395.007	Hydrophilic surface: 88.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00823644
CHEMBRIDGE-ZINC04993601