MMsINC Database Search


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MMsINC code: MMs03364489

Type: Neutral
Formula: C₁₅H₂₅N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCCC)NNC(C)=C)C

InChI:

InChI=1/C15H24N6O2/c1-5-6-7-8-9-21-11-12(16-14(21)19-18-10(2)3)20(4)15(23)17-13(11)22/h18H,2,5-9H2,1,3-4H3,(H2,16,17,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0779 kcal/mol

Physical Properties
Molecular Weight: 321.405 g/mol	logS: -3.32763	SlogP: 1.8986	Reactive groups: 1

Topological Properties
Globularity: 0.0621702	Sterimol/B1: 2.34385	Sterimol/B2: 4.4938	Sterimol/B3: 6.24205
Sterimol/B4: 7.6199	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 607.771	Positive charged surface: 436.967	Negative charged surface: 170.804	Volume: 316.625
Hydrophobic surface: 378.43	Hydrophilic surface: 229.341

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.