MMsINC Database Search


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MMsINC code: MMs01736762

Type: Ionized
Formula: C₁₆H₂₀N₅O₂+

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC[NH+](C)C)Cc1ccccc1

InChI:

InChI=1/C16H19N5O2/c1-19(2)8-9-20-11-17-14-13(20)15(22)18-16(23)21(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,18,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.73057 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.43572	SlogP: 0.4304	Reactive groups: 0

Topological Properties
Globularity: 0.122173	Sterimol/B1: 3.31029	Sterimol/B2: 4.02512	Sterimol/B3: 5.097
Sterimol/B4: 5.64959	Sterimol/L: 15.0104

Surface and Volume Properties
Accessible surface: 554.024	Positive charged surface: 419.376	Negative charged surface: 134.648	Volume: 306.125
Hydrophobic surface: 379.76	Hydrophilic surface: 174.264

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

search links for this molecule:

Parent related molecule:

MMs01736761
IBS-ZINC00485621