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MMsINC code: MMs01278728

Type: Neutral
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C[NH2+]Cc2ccccc2OC)cc1

InChI:

InChI=1/C20H25N3O3/c1-25-19-5-3-2-4-16(19)14-21-15-20(24)22-17-6-8-18(9-7-17)23-10-12-26-13-11-23/h2-9,21H,10-15H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9576 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.36669	SlogP: 1.5003	Reactive groups: 0

Topological Properties
Globularity: 0.0370667	Sterimol/B1: 2.13408	Sterimol/B2: 2.31209	Sterimol/B3: 5.25648
Sterimol/B4: 6.40823	Sterimol/L: 20.5206

Surface and Volume Properties
Accessible surface: 673.072	Positive charged surface: 507.208	Negative charged surface: 165.864	Volume: 359.5
Hydrophobic surface: 579.948	Hydrophilic surface: 93.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01278729
ENAMINE-ZINC02655713