MMsINC Database Search


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MMsINC code: MMs02342032

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

OC1c2c(CCCC1[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C16H23NO/c18-16-14-9-3-2-7-13(14)8-6-10-15(16)17-11-4-1-5-12-17/h2-3,7,9,15-16,18H,1,4-6,8,10-12H2/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.789 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.68441	SlogP: 1.58917	Reactive groups: 0

Topological Properties
Globularity: 0.123681	Sterimol/B1: 3.23266	Sterimol/B2: 3.57416	Sterimol/B3: 3.82517
Sterimol/B4: 5.97395	Sterimol/L: 14.1979

Surface and Volume Properties
Accessible surface: 476.338	Positive charged surface: 360.562	Negative charged surface: 115.776	Volume: 266.875
Hydrophobic surface: 438.174	Hydrophilic surface: 38.164

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:

MMs02342031
NCID-ZINC01716414