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MMsINC code: MMs02314064

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

Oc1c(cc(cc1C)C)C[NH2+]Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3116 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.14133	SlogP: 2.80544	Reactive groups: 0

Topological Properties
Globularity: 0.0664718	Sterimol/B1: 2.48392	Sterimol/B2: 3.15958	Sterimol/B3: 4.03016
Sterimol/B4: 6.36897	Sterimol/L: 15.146

Surface and Volume Properties
Accessible surface: 518.895	Positive charged surface: 342.556	Negative charged surface: 176.339	Volume: 265.5
Hydrophobic surface: 472.176	Hydrophilic surface: 46.719

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:

MMs02314063
NCID-ZINC01679479