MMsINC Database Search


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MMsINC code: MMs03402199

Type: Neutral
Formula: C₁₆H₂₆N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CC(C)=C)NCCCCCC)C

InChI:

InChI=1/C16H25N5O2/c1-5-6-7-8-9-17-15-18-13-12(21(15)10-11(2)3)14(22)19-16(23)20(13)4/h2,5-10H2,1,3-4H3,(H2,17,18,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.5253 kcal/mol

Physical Properties
Molecular Weight: 320.417 g/mol	logS: -3.75595	SlogP: 2.4365	Reactive groups: 0

Topological Properties
Globularity: 0.0364485	Sterimol/B1: 3.15496	Sterimol/B2: 3.16701	Sterimol/B3: 5.64127
Sterimol/B4: 5.92025	Sterimol/L: 17.7396

Surface and Volume Properties
Accessible surface: 594.513	Positive charged surface: 452.098	Negative charged surface: 142.415	Volume: 323.125
Hydrophobic surface: 390.355	Hydrophilic surface: 204.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.