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ENAMINE-ZINC03300916

MMsINC code: MMs01358532

Type: Ionized
Formula: C₂₁H₃₂N₄O+2

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C21H30N4O/c1-24(2)19(17-11-7-5-8-12-17)15-22-21(26)23-16-20(25(3)4)18-13-9-6-10-14-18/h5-14,19-20H,15-16H2,1-4H3,(H2,22,23,26)/p+2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9159 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.514 g/mol	logS: -2.88713	SlogP: 0.2482	Reactive groups: 1

Topological Properties
Globularity: 0.0944144	Sterimol/B1: 2.3104	Sterimol/B2: 3.50917	Sterimol/B3: 4.60395
Sterimol/B4: 6.15138	Sterimol/L: 19.8911

Surface and Volume Properties
Accessible surface: 646.259	Positive charged surface: 500.742	Negative charged surface: 145.517	Volume: 388.625
Hydrophobic surface: 534.538	Hydrophilic surface: 111.721

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

MMs01358531
ENAMINE-ZINC03300916