MMsINC Database Search


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MMsINC code: MMs03482538

Type: Neutral
Formula: C₁₆H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CC(CN3C1CCCCC1)C)C

InChI:

InChI=1/C16H23N5O2/c1-10-8-20(11-6-4-3-5-7-11)15-17-13-12(21(15)9-10)14(22)18-16(23)19(13)2/h10-11H,3-9H2,1-2H3,(H,18,22,23)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.14239 kcal/mol

Physical Properties
Molecular Weight: 318.401 g/mol	logS: -3.3226	SlogP: 1.657	Reactive groups: 0

Topological Properties
Globularity: 0.106172	Sterimol/B1: 2.29118	Sterimol/B2: 3.58037	Sterimol/B3: 3.96693
Sterimol/B4: 9.29297	Sterimol/L: 13.8439

Surface and Volume Properties
Accessible surface: 533.975	Positive charged surface: 418.763	Negative charged surface: 115.211	Volume: 302.25
Hydrophobic surface: 366.513	Hydrophilic surface: 167.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.