MMsINC Database Search


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MMsINC code: MMs01570015

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

Oc1ccccc1C[NH2+]C(Cc1ccccc1)C

InChI:

InChI=1/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4521 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.89562	SlogP: 2.35317	Reactive groups: 0

Topological Properties
Globularity: 0.207458	Sterimol/B1: 2.13983	Sterimol/B2: 3.8972	Sterimol/B3: 3.93759
Sterimol/B4: 8.49392	Sterimol/L: 12.7363

Surface and Volume Properties
Accessible surface: 503.917	Positive charged surface: 321.66	Negative charged surface: 182.257	Volume: 263.875
Hydrophobic surface: 448.683	Hydrophilic surface: 55.234

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:

MMs01570014
ENAMINE-ZINC04962243