MMsINC Database Search


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MMsINC code: MMs02304386

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OCC([NH+](Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-17(12-14-8-4-2-5-9-14)16(13-18)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4755 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.7973	SlogP: 1.7968	Reactive groups: 0

Topological Properties
Globularity: 0.121961	Sterimol/B1: 2.47864	Sterimol/B2: 3.24222	Sterimol/B3: 4.18807
Sterimol/B4: 6.01532	Sterimol/L: 14.87

Surface and Volume Properties
Accessible surface: 488.244	Positive charged surface: 333.099	Negative charged surface: 155.145	Volume: 267.125
Hydrophobic surface: 434.588	Hydrophilic surface: 53.656

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:

MMs02304385
NCID-ZINC01668287