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MMsINC code: MMs02429353

Type: Ionized
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(C(=O)C1CC2[NH+](C1)CCc1c2[nH]c2c1cccc2)C

InChI:

InChI=1/C16H18N2O2/c1-20-16(19)10-8-14-15-12(6-7-18(14)9-10)11-4-2-3-5-13(11)17-15/h2-5,10,14,17H,6-9H2,1H3/p+1/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5676 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -2.37389	SlogP: 0.93837	Reactive groups: 0

Topological Properties
Globularity: 0.0464667	Sterimol/B1: 2.45266	Sterimol/B2: 3.7618	Sterimol/B3: 4.01227
Sterimol/B4: 5.54823	Sterimol/L: 16.4579

Surface and Volume Properties
Accessible surface: 499.852	Positive charged surface: 372.298	Negative charged surface: 122.583	Volume: 267.5
Hydrophobic surface: 421.523	Hydrophilic surface: 78.329

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

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Parent related molecule:

MMs02429352
NCID-ZINC05023708