MMsINC Database Search


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MMsINC code: MMs02649636

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

OCCN1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C14H22N2O/c17-13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,17H,6-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8103 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.1376	SlogP: -0.57813	Reactive groups: 0

Topological Properties
Globularity: 0.0562271	Sterimol/B1: 3.08467	Sterimol/B2: 3.44313	Sterimol/B3: 3.55342
Sterimol/B4: 3.94327	Sterimol/L: 16.7265

Surface and Volume Properties
Accessible surface: 496.615	Positive charged surface: 381.156	Negative charged surface: 115.459	Volume: 259.375
Hydrophobic surface: 434.893	Hydrophilic surface: 61.722

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

search links for this molecule:

Parent related molecule:

MMs02649635
PUBCHEM-ZINC00279393