MMsINC Database Search


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MMsINC code: MMs03629775

Type: Neutral
Formula: C₁₅H₂₄N₅O₄+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)NCCCOC(C)C)C

InChI:

InChI=1/C15H23N5O4/c1-10(2)24-7-5-6-16-11(21)8-20-9-17-13-12(20)14(22)19(4)15(23)18(13)3/h9-10H,5-8H2,1-4H3,(H,16,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2301 kcal/mol

Physical Properties
Molecular Weight: 338.388 g/mol	logS: -1.83534	SlogP: 0.1417	Reactive groups: 0

Topological Properties
Globularity: 0.0398496	Sterimol/B1: 2.87508	Sterimol/B2: 4.08717	Sterimol/B3: 4.67919
Sterimol/B4: 6.10519	Sterimol/L: 19.2906

Surface and Volume Properties
Accessible surface: 629.292	Positive charged surface: 513.255	Negative charged surface: 116.037	Volume: 322
Hydrophobic surface: 413.946	Hydrophilic surface: 215.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.