MMsINC Database Search


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MMsINC code: MMs03030749

Type: Ionized
Formula: C₁₄H₃₁N₂O+

SMILES:

O=C(NCC[NH+](CC)CC)C(CCC)CCC

InChI:

InChI=1/C14H30N2O/c1-5-9-13(10-6-2)14(17)15-11-12-16(7-3)8-4/h13H,5-12H2,1-4H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5121 kcal/mol

Physical Properties
Molecular Weight: 243.415 g/mol	logS: -2.76281	SlogP: 1.2437	Reactive groups: 0

Topological Properties
Globularity: 0.0600159	Sterimol/B1: 2.52314	Sterimol/B2: 3.26027	Sterimol/B3: 3.68356
Sterimol/B4: 7.33921	Sterimol/L: 15.9391

Surface and Volume Properties
Accessible surface: 576.496	Positive charged surface: 449.888	Negative charged surface: 126.607	Volume: 292.5
Hydrophobic surface: 435.125	Hydrophilic surface: 141.371

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:

MMs03030748
PUBCHEM-ZINC03639222