MMsINC Database Search


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MMsINC code: MMs00822156

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(CC[NH+]1CCCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H21NO/c1-4-10-18(11-5-1)12-13-19-17-9-8-15-6-2-3-7-16(15)14-17/h2-3,6-9,14H,1,4-5,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2643 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.94079	SlogP: 2.2874	Reactive groups: 0

Topological Properties
Globularity: 0.0807915	Sterimol/B1: 3.46193	Sterimol/B2: 3.85888	Sterimol/B3: 3.93226
Sterimol/B4: 5.47654	Sterimol/L: 15.2439

Surface and Volume Properties
Accessible surface: 520.713	Positive charged surface: 369.381	Negative charged surface: 140.193	Volume: 278.875
Hydrophobic surface: 501.227	Hydrophilic surface: 19.486

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00822155
CHEMBRIDGE-ZINC04989871