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MMsINC code: MMs03023168

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O=C(NC(CC)c1ccccc1)C([NH2+]CCC)C

InChI:

InChI=1/C15H24N2O/c1-4-11-16-12(3)15(18)17-14(5-2)13-9-7-6-8-10-13/h6-10,12,14,16H,4-5,11H2,1-3H3,(H,17,18)/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6031 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.65873	SlogP: 1.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0771613	Sterimol/B1: 3.32608	Sterimol/B2: 3.88091	Sterimol/B3: 3.96315
Sterimol/B4: 5.9459	Sterimol/L: 16.4293

Surface and Volume Properties
Accessible surface: 546.082	Positive charged surface: 379.917	Negative charged surface: 166.165	Volume: 283.25
Hydrophobic surface: 440.686	Hydrophilic surface: 105.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03023167
PUBCHEM-ZINC03616300