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ENAMINE-ZINC07191815

MMsINC code: MMs01724274

Type: Neutral
Formula: C₂₀H₃₂N₃O₃+

SMILES:

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

InChI:

InChI=1/C20H31N3O3/c1-4-16(3)18(19(24)23-13-11-22(5-2)12-14-23)21-20(25)26-15-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,21,25)/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -3.26993	SlogP: 1.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0833828	Sterimol/B1: 2.29531	Sterimol/B2: 3.34034	Sterimol/B3: 6.24145
Sterimol/B4: 6.43005	Sterimol/L: 20.4228

Surface and Volume Properties
Accessible surface: 681.347	Positive charged surface: 488.752	Negative charged surface: 192.595	Volume: 382
Hydrophobic surface: 532.054	Hydrophilic surface: 149.293

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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Ions/Tautomers related molecules

MMs01724275
ENAMINE-ZINC07191815