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MMsINC code: MMs02376544

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

OC1(CC[NH2+]CC1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(14-7-3-1-4-8-14)16-13-19-12-11-18(16,21)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2/p+1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0538 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -3.10479	SlogP: 1.6519	Reactive groups: 0

Topological Properties
Globularity: 0.221679	Sterimol/B1: 3.67054	Sterimol/B2: 4.25963	Sterimol/B3: 4.26336
Sterimol/B4: 7.31582	Sterimol/L: 12.8828

Surface and Volume Properties
Accessible surface: 509.347	Positive charged surface: 334.741	Negative charged surface: 174.606	Volume: 287.875
Hydrophobic surface: 423.585	Hydrophilic surface: 85.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02376543
NCID-ZINC01871871