MMsINC Database Search


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MMsINC code: MMs03520380

Type: Neutral
Formula: C₁₅H₂₅N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCC)NN\C(=C\C)\C)C

InChI:

InChI=1/C15H24N6O2/c1-5-7-8-9-21-11-12(20(4)15(23)17-13(11)22)16-14(21)19-18-10(3)6-2/h6,18H,5,7-9H2,1-4H3,(H2,16,17,19,22,23)/p+1/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2353 kcal/mol

Physical Properties
Molecular Weight: 321.405 g/mol	logS: -2.82936	SlogP: 1.8986	Reactive groups: 0

Topological Properties
Globularity: 0.0590308	Sterimol/B1: 2.62504	Sterimol/B2: 3.7293	Sterimol/B3: 5.03051
Sterimol/B4: 8.85586	Sterimol/L: 15.0673

Surface and Volume Properties
Accessible surface: 599.077	Positive charged surface: 434.379	Negative charged surface: 164.698	Volume: 317.375
Hydrophobic surface: 402.108	Hydrophilic surface: 196.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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.