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MMsINC code: MMs02854860

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

O=C(NC(Cc1ccccc1)C)CCC[NH3+]

InChI:

InChI=1/C13H20N2O/c1-11(15-13(16)8-5-9-14)10-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10,14H2,1H3,(H,15,16)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9221 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.67035	SlogP: 0.75587	Reactive groups: 0

Topological Properties
Globularity: 0.102517	Sterimol/B1: 2.0422	Sterimol/B2: 3.71373	Sterimol/B3: 3.77998
Sterimol/B4: 8.58235	Sterimol/L: 13.5557

Surface and Volume Properties
Accessible surface: 502.511	Positive charged surface: 369.176	Negative charged surface: 133.335	Volume: 243.5
Hydrophobic surface: 366.661	Hydrophilic surface: 135.85

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

search links for this molecule:

Parent related molecule:

MMs02854859
PUBCHEM-ZINC02019195