MMsINC Database Search


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MMsINC code: MMs00283695

Type: Neutral
Formula: C₁₇H₂₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)N(CCCCC)CCCCC)C

InChI:

InChI=1/C17H29N5O2/c1-5-7-9-11-22(12-10-8-6-2)16-18-14-13(20(16)3)15(23)19-17(24)21(14)4/h5-12H2,1-4H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1306 kcal/mol

Physical Properties
Molecular Weight: 335.452 g/mol	logS: -4.44231	SlogP: 3.2657	Reactive groups: 0

Topological Properties
Globularity: 0.191007	Sterimol/B1: 3.17479	Sterimol/B2: 4.2256	Sterimol/B3: 5.34807
Sterimol/B4: 9.8413	Sterimol/L: 16.2299

Surface and Volume Properties
Accessible surface: 648.75	Positive charged surface: 513.929	Negative charged surface: 134.821	Volume: 345.75
Hydrophobic surface: 465.015	Hydrophilic surface: 183.735

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.