MMsINC Database Search


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MMsINC code: MMs00266721

Type: Neutral
Formula: C₁₇H₂₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)N1CCCCCC1)C

InChI:

InChI=1/C17H27N5O2/c1-3-4-7-12-22-13-14(20(2)17(24)19-15(13)23)18-16(22)21-10-8-5-6-9-11-21/h3-12H2,1-2H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3014 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -3.83881	SlogP: 3.0197	Reactive groups: 0

Topological Properties
Globularity: 0.12936	Sterimol/B1: 2.73184	Sterimol/B2: 2.92628	Sterimol/B3: 4.41739
Sterimol/B4: 9.69142	Sterimol/L: 14.6892

Surface and Volume Properties
Accessible surface: 589.516	Positive charged surface: 458.669	Negative charged surface: 130.848	Volume: 327.875
Hydrophobic surface: 427.475	Hydrophilic surface: 162.041

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.