MMsINC Database Search


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MMsINC code: MMs03365552

Type: Neutral
Formula: C₁₄H₂₄N₅O₂+

SMILES:

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

InChI:

InChI=1/C14H23N5O2/c1-4-6-7-9-19-10-11(16-13(19)15-8-5-2)18(3)14(21)17-12(10)20/h4-9H2,1-3H3,(H2,15,16,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.8203 kcal/mol

Physical Properties
Molecular Weight: 294.379 g/mol	logS: -3.25653	SlogP: 1.8803	Reactive groups: 0

Topological Properties
Globularity: 0.0646634	Sterimol/B1: 2.81552	Sterimol/B2: 3.64056	Sterimol/B3: 6.48818
Sterimol/B4: 7.63736	Sterimol/L: 14.5652

Surface and Volume Properties
Accessible surface: 564.655	Positive charged surface: 442.737	Negative charged surface: 121.918	Volume: 291
Hydrophobic surface: 363.189	Hydrophilic surface: 201.466

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.