MMsINC Database Search


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MMsINC code: MMs02255599

Type: Ionized
Formula: C₁₇H₂₄NO+

SMILES:

OC(C([NH+](CC)CC)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H23NO/c1-4-18(5-2)13(3)17(19)16-12-8-10-14-9-6-7-11-15(14)16/h6-13,17,19H,4-5H2,1-3H3/p+1/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4771 kcal/mol

Physical Properties
Molecular Weight: 258.385 g/mol	logS: -3.88891	SlogP: 2.2819	Reactive groups: 0

Topological Properties
Globularity: 0.0951501	Sterimol/B1: 2.79699	Sterimol/B2: 4.29745	Sterimol/B3: 4.61681
Sterimol/B4: 5.51792	Sterimol/L: 13.8529

Surface and Volume Properties
Accessible surface: 498.162	Positive charged surface: 318.012	Negative charged surface: 171.021	Volume: 288.375
Hydrophobic surface: 407.874	Hydrophilic surface: 90.288

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:

MMs02255598
NCID-ZINC01602819