MMsINC Database Search


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MMsINC code: MMs03030102

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

OCC([NH+]1CCN(CC1)C)Cc1ccccc1

InChI:

InChI=1/C14H22N2O/c1-15-7-9-16(10-8-15)14(12-17)11-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.409 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.1376	SlogP: -0.57973	Reactive groups: 0

Topological Properties
Globularity: 0.105679	Sterimol/B1: 2.843	Sterimol/B2: 3.43432	Sterimol/B3: 3.63519
Sterimol/B4: 5.12238	Sterimol/L: 15.4627

Surface and Volume Properties
Accessible surface: 490.285	Positive charged surface: 392.581	Negative charged surface: 97.7045	Volume: 257.25
Hydrophobic surface: 435.34	Hydrophilic surface: 54.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03030101
PUBCHEM-ZINC03636773