MMsINC Database Search


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MMsINC code: MMs03392424

Type: Neutral
Formula: C₂₁H₂₄N₅O₂+

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)c(C)c(n3-c1ccccc1C)C)C

InChI:

InChI=1/C21H23N5O2/c1-12(2)11-24-19(27)17-18(23(6)21(24)28)22-20-25(14(4)15(5)26(17)20)16-10-8-7-9-13(16)3/h7-10H,1,11H2,2-6H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3306 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -4.47512	SlogP: 3.05746	Reactive groups: 0

Topological Properties
Globularity: 0.1002	Sterimol/B1: 2.28808	Sterimol/B2: 5.44808	Sterimol/B3: 5.5582
Sterimol/B4: 6.082	Sterimol/L: 16.6693

Surface and Volume Properties
Accessible surface: 629.776	Positive charged surface: 437.4	Negative charged surface: 192.375	Volume: 368.75
Hydrophobic surface: 515.562	Hydrophilic surface: 114.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.