MMsINC Database Search


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MMsINC code: MMs00113491

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

o1cccc1C[NH2+]C(CC=C)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4172 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.78598	SlogP: 3.33072	Reactive groups: 0

Topological Properties
Globularity: 0.15925	Sterimol/B1: 3.36588	Sterimol/B2: 3.73881	Sterimol/B3: 4.29311
Sterimol/B4: 7.16381	Sterimol/L: 13.9725

Surface and Volume Properties
Accessible surface: 532.027	Positive charged surface: 318.276	Negative charged surface: 213.751	Volume: 269.5
Hydrophobic surface: 471.119	Hydrophilic surface: 60.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00113490
ASINEX-ZINC00300120