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ENAMINE-ZINC02654005

MMsINC code: MMs01277455

Type: Ionized
Formula: C₂₂H₃₀N₃O₂+

SMILES:

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

InChI:

InChI=1/C22H29N3O2/c1-16(2)20(24-21(26)18-13-9-6-10-14-18)22(27)23-15-19(25(3)4)17-11-7-5-8-12-17/h5-14,16,19-20H,15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6669 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.07573	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0852325	Sterimol/B1: 2.50391	Sterimol/B2: 3.35996	Sterimol/B3: 4.77751
Sterimol/B4: 8.71796	Sterimol/L: 18.9505

Surface and Volume Properties
Accessible surface: 677.408	Positive charged surface: 461.44	Negative charged surface: 215.968	Volume: 393.5
Hydrophobic surface: 558.236	Hydrophilic surface: 119.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01277454
ENAMINE-ZINC02654005