MMsINC Database Search


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MMsINC code: MMs01779402

Type: Neutral
Formula: C₁₄H₂₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)NCCCCCC)C

InChI:

InChI=1/C14H23N5O3/c1-3-4-5-6-7-15-13-16-11-10(19(13)8-9-20)12(21)17-14(22)18(11)2/h20H,3-9H2,1-2H3,(H,15,16)(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.8145 kcal/mol

Physical Properties
Molecular Weight: 309.37 g/mol	logS: -3.06462	SlogP: 1.4336	Reactive groups: 0

Topological Properties
Globularity: 0.0266382	Sterimol/B1: 2.7037	Sterimol/B2: 2.78106	Sterimol/B3: 5.42149
Sterimol/B4: 6.5659	Sterimol/L: 17.692

Surface and Volume Properties
Accessible surface: 587.531	Positive charged surface: 462.34	Negative charged surface: 125.191	Volume: 298
Hydrophobic surface: 361.045	Hydrophilic surface: 226.486

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