MMsINC Database Search


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MMsINC code: MMs02850557

Type: Ionized
Formula: C₁₅H₂₀NO+

SMILES:

o1cccc1CCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C15H19NO/c1-16(2)15(13-7-4-3-5-8-13)11-10-14-9-6-12-17-14/h3-9,12,15H,10-11H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7981 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -3.01465	SlogP: 2.19347	Reactive groups: 0

Topological Properties
Globularity: 0.160411	Sterimol/B1: 2.31658	Sterimol/B2: 3.03013	Sterimol/B3: 5.10239
Sterimol/B4: 6.47676	Sterimol/L: 13.8171

Surface and Volume Properties
Accessible surface: 485.368	Positive charged surface: 328.381	Negative charged surface: 156.986	Volume: 255.5
Hydrophobic surface: 434.769	Hydrophilic surface: 50.599

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:

MMs02850556
PUBCHEM-ZINC02013421