MMsINC Database Search


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MMsINC code: MMs00066108

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

OCc1ccccc1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C15H17NO/c17-12-15-9-5-4-8-14(15)11-16-10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9983 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.63991	SlogP: 2.2417	Reactive groups: 0

Topological Properties
Globularity: 0.116278	Sterimol/B1: 2.24142	Sterimol/B2: 4.19241	Sterimol/B3: 4.24815
Sterimol/B4: 4.82462	Sterimol/L: 14.1021

Surface and Volume Properties
Accessible surface: 474.327	Positive charged surface: 313.844	Negative charged surface: 160.483	Volume: 247
Hydrophobic surface: 417.328	Hydrophilic surface: 56.999

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

search links for this molecule:

Parent related molecule:

MMs00066107
ASINEX-ZINC00054755