MMsINC Database Search


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MMsINC code: MMs03351622

Type: Neutral
Formula: C₁₉H₂₂N₅O₂+

SMILES:

O=C1N(CC=C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)C)C

InChI:

InChI=1/C19H21N5O2/c1-4-10-24-17(25)15-16(21(3)19(24)26)20-18-22(11-5-12-23(15)18)14-8-6-13(2)7-9-14/h4,6-9H,1,5,10-12H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0286 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -4.33771	SlogP: 2.61682	Reactive groups: 0

Topological Properties
Globularity: 0.0570212	Sterimol/B1: 3.34758	Sterimol/B2: 3.47584	Sterimol/B3: 3.73009
Sterimol/B4: 7.86668	Sterimol/L: 17.7254

Surface and Volume Properties
Accessible surface: 607.954	Positive charged surface: 435.094	Negative charged surface: 172.86	Volume: 341.75
Hydrophobic surface: 462.218	Hydrophilic surface: 145.736

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.