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MMsINC code: MMs02345362

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O(C(C([NH+]1CCCC1)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C20H23NO2/c1-16(22)23-20(18-12-6-3-7-13-18)19(21-14-8-9-15-21)17-10-4-2-5-11-17/h2-7,10-13,19-20H,8-9,14-15H2,1H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6602 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.96775	SlogP: 2.9018	Reactive groups: 0

Topological Properties
Globularity: 0.46531	Sterimol/B1: 1.969	Sterimol/B2: 2.65555	Sterimol/B3: 8.21273
Sterimol/B4: 8.45544	Sterimol/L: 14.018

Surface and Volume Properties
Accessible surface: 566.42	Positive charged surface: 359.143	Negative charged surface: 207.277	Volume: 329.25
Hydrophobic surface: 523.256	Hydrophilic surface: 43.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02345361
NCID-ZINC01720331