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ENAMINE-ZINC02633104

MMsINC code: MMs01263661

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O/c1-24(2)20(16-8-4-3-5-9-16)15-23-21(25)13-12-17-14-22-19-11-7-6-10-18(17)19/h3-11,14,20,22H,12-13,15H2,1-2H3,(H,23,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2041 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -3.4057	SlogP: 2.19797	Reactive groups: 0

Topological Properties
Globularity: 0.0490699	Sterimol/B1: 2.4296	Sterimol/B2: 2.8254	Sterimol/B3: 4.61213
Sterimol/B4: 7.1782	Sterimol/L: 19.4033

Surface and Volume Properties
Accessible surface: 636.572	Positive charged surface: 440.881	Negative charged surface: 190.756	Volume: 356.625
Hydrophobic surface: 523.937	Hydrophilic surface: 112.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01263660
ENAMINE-ZINC02633104