MMsINC Database Search


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MMsINC code: MMs00277613

Type: Neutral
Formula: C₁₆H₂₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCCCN(CC)CC)C

InChI:

InChI=1/C16H26N6O3/c1-5-21(6-2)9-7-8-17-12(23)10-22-11-18-14-13(22)15(24)20(4)16(25)19(14)3/h11H,5-10H2,1-4H3,(H,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.46039 kcal/mol

Physical Properties
Molecular Weight: 350.423 g/mol	logS: -1.61498	SlogP: 0.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0430793	Sterimol/B1: 2.54464	Sterimol/B2: 3.11448	Sterimol/B3: 4.29364
Sterimol/B4: 7.62838	Sterimol/L: 18.9721

Surface and Volume Properties
Accessible surface: 644.701	Positive charged surface: 522.193	Negative charged surface: 122.508	Volume: 340.75
Hydrophobic surface: 472.117	Hydrophilic surface: 172.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00277614
ASINEX-ZINC02757020