MMsINC Database Search


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MMsINC code: MMs03468564

Type: Neutral
Formula: C₁₇H₂₆N₄O₄

SMILES:

O1C(CO)C(CC1n1c2ncnc(OCCCCCC)c2nc1)CO

InChI:

InChI=1/C17H26N4O4/c1-2-3-4-5-6-24-17-15-16(18-10-19-17)21(11-20-15)14-7-12(8-22)13(9-23)25-14/h10-14,22-23H,2-9H2,1H3/t12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8384 kcal/mol

Physical Properties
Molecular Weight: 350.419 g/mol	logS: -3.84746	SlogP: 1.7692	Reactive groups: 0

Topological Properties
Globularity: 0.0311277	Sterimol/B1: 3.44681	Sterimol/B2: 4.00642	Sterimol/B3: 4.17326
Sterimol/B4: 5.71164	Sterimol/L: 21.0955

Surface and Volume Properties
Accessible surface: 659.041	Positive charged surface: 533.117	Negative charged surface: 125.924	Volume: 338.5
Hydrophobic surface: 430.409	Hydrophilic surface: 228.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.