MMsINC Database Search


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MMsINC code: MMs01827783

Type: Neutral
Formula: C₁₆H₂₇N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCCCC)NCCC)C

InChI:

InChI=1/C16H27N5O2/c1-5-7-8-9-11-21-12-13(18-15(21)17-10-6-2)19(3)16(23)20(4)14(12)22/h5-11H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.7718 kcal/mol

Physical Properties
Molecular Weight: 321.425 g/mol	logS: -3.69015	SlogP: 3.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0665461	Sterimol/B1: 2.51636	Sterimol/B2: 4.41283	Sterimol/B3: 6.50725
Sterimol/B4: 8.66885	Sterimol/L: 16.2692

Surface and Volume Properties
Accessible surface: 625.372	Positive charged surface: 510.41	Negative charged surface: 114.962	Volume: 328.5
Hydrophobic surface: 480.044	Hydrophilic surface: 145.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.