MMsINC Database Search


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MMsINC code: MMs02814238

Type: Neutral
Formula: C₁₆H₂₆N₄O₄

SMILES:

O=C1N(C(C)C)C(=O)N(c2ncn(c12)CCCCC(O)CO)CC

InChI:

InChI=1/C16H26N4O4/c1-4-19-14-13(15(23)20(11(2)3)16(19)24)18(10-17-14)8-6-5-7-12(22)9-21/h10-12,21-22H,4-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.56747 kcal/mol

Physical Properties
Molecular Weight: 338.408 g/mol	logS: -1.87019	SlogP: 1.4835	Reactive groups: 0

Topological Properties
Globularity: 0.0925645	Sterimol/B1: 2.10746	Sterimol/B2: 2.87857	Sterimol/B3: 5.54255
Sterimol/B4: 8.13712	Sterimol/L: 16.7675

Surface and Volume Properties
Accessible surface: 612.273	Positive charged surface: 462.696	Negative charged surface: 149.577	Volume: 326.5
Hydrophobic surface: 400.969	Hydrophilic surface: 211.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.