MMsINC Database Search


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MMsINC code: MMs02879455

Type: Ionized
Formula: C₁₃H₂₇N₂O+

SMILES:

O=C(NC(CCCCC)C)C[NH+]1CCCC1

InChI:

InChI=1/C13H26N2O/c1-3-4-5-8-12(2)14-13(16)11-15-9-6-7-10-15/h12H,3-11H2,1-2H3,(H,14,16)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8338 kcal/mol

Physical Properties
Molecular Weight: 227.372 g/mol	logS: -2.59084	SlogP: 0.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0408604	Sterimol/B1: 2.43602	Sterimol/B2: 2.91	Sterimol/B3: 3.53947
Sterimol/B4: 7.06785	Sterimol/L: 16.3657

Surface and Volume Properties
Accessible surface: 531.552	Positive charged surface: 436.937	Negative charged surface: 94.6156	Volume: 262
Hydrophobic surface: 428.594	Hydrophilic surface: 102.958

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

MMs02879454
PUBCHEM-ZINC02168148