MMsINC Database Search


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MMsINC code: MMs02249184

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC1c2c(CCC1[NH+](C)C)c1c(cc2)cccc1

InChI:

InChI=1/C16H19NO/c1-17(2)15-10-9-13-12-6-4-3-5-11(12)7-8-14(13)16(15)18/h3-8,15-16,18H,9-10H2,1-2H3/p+1/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3688 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.29292	SlogP: 1.42797	Reactive groups: 0

Topological Properties
Globularity: 0.0504366	Sterimol/B1: 2.71718	Sterimol/B2: 2.80699	Sterimol/B3: 3.72963
Sterimol/B4: 5.80833	Sterimol/L: 14.5009

Surface and Volume Properties
Accessible surface: 466.672	Positive charged surface: 334.788	Negative charged surface: 121.099	Volume: 258.5
Hydrophobic surface: 389.687	Hydrophilic surface: 76.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02249183
NCID-ZINC01594848