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MMsINC code: MMs03551067

Type: Neutral
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)Nc1ccccc1)cc2)C

InChI:

InChI=1/C21H25N5O2/c1-25-19-8-7-17(23-21(27)22-16-5-3-2-4-6-16)15-18(19)24-20(25)9-10-26-11-13-28-14-12-26/h2-8,15H,9-14H2,1H3,(H2,22,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2588 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -3.59759	SlogP: 2.87027	Reactive groups: 0

Topological Properties
Globularity: 0.0378622	Sterimol/B1: 2.53953	Sterimol/B2: 3.29967	Sterimol/B3: 3.87961
Sterimol/B4: 8.89759	Sterimol/L: 19.739

Surface and Volume Properties
Accessible surface: 681.555	Positive charged surface: 516.365	Negative charged surface: 165.19	Volume: 372.375
Hydrophobic surface: 544.399	Hydrophilic surface: 137.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs03551068
PUBCHEM-ZINC06130167