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MMsINC code: MMs00417870

Type: Ionized
Formula: C₁₉H₃₀N₃O₂+

SMILES:

O1CCCC1CNC(=O)C(N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H29N3O2/c1-16(19(23)20-14-18-8-5-13-24-18)22-11-9-21(10-12-22)15-17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-15H2,1H3,(H,20,23)/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6934 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -2.47347	SlogP: 0.3372	Reactive groups: 0

Topological Properties
Globularity: 0.0645683	Sterimol/B1: 2.28201	Sterimol/B2: 2.30892	Sterimol/B3: 5.70712
Sterimol/B4: 6.8461	Sterimol/L: 19.5752

Surface and Volume Properties
Accessible surface: 643.806	Positive charged surface: 499.764	Negative charged surface: 144.043	Volume: 352.125
Hydrophobic surface: 560.098	Hydrophilic surface: 83.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00417869
ASINEX-ZINC04968786