MMsINC Database Search


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MMsINC code: MMs03029737

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(C(C[NH3+])C)c1ccccc1Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3041 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.23237	SlogP: 2.28657	Reactive groups: 0

Topological Properties
Globularity: 0.236585	Sterimol/B1: 2.10024	Sterimol/B2: 3.98326	Sterimol/B3: 5.72041
Sterimol/B4: 7.13654	Sterimol/L: 12.317

Surface and Volume Properties
Accessible surface: 486.816	Positive charged surface: 330.905	Negative charged surface: 155.911	Volume: 266.875
Hydrophobic surface: 398.265	Hydrophilic surface: 88.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03029736
PUBCHEM-ZINC03635842