MMsINC Database Search


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MMsINC code: MMs03429497

Type: Neutral
Formula: C₁₉H₂₄N₅O₂+

SMILES:

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

InChI:

InChI=1/C19H23N5O2/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/h6-9H,4-5,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8725 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.37046	SlogP: 2.84082	Reactive groups: 0

Topological Properties
Globularity: 0.0480313	Sterimol/B1: 3.18417	Sterimol/B2: 3.99457	Sterimol/B3: 5.26012
Sterimol/B4: 6.01383	Sterimol/L: 18.2397

Surface and Volume Properties
Accessible surface: 620.708	Positive charged surface: 463.227	Negative charged surface: 157.481	Volume: 343.5
Hydrophobic surface: 505.457	Hydrophilic surface: 115.251

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.