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NCID-ZINC04537027

MMsINC code: MMs02390516

Type: Ionized
Formula: C₂₀H₃₀NO₂+

SMILES:

O1C2C(CCCC2)C(CC[NH+](CC)CC)(c2ccccc2)C1=O

InChI:

InChI=1/C20H29NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/p+1/t17-,18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8803 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 316.465 g/mol	logS: -3.80143	SlogP: 2.3548	Reactive groups: 0

Topological Properties
Globularity: 0.200552	Sterimol/B1: 2.96623	Sterimol/B2: 5.94615	Sterimol/B3: 6.15472
Sterimol/B4: 6.53982	Sterimol/L: 13.3175

Surface and Volume Properties
Accessible surface: 579.325	Positive charged surface: 415.227	Negative charged surface: 164.098	Volume: 341
Hydrophobic surface: 479.435	Hydrophilic surface: 99.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02390515
NCID-ZINC04537027