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MMsINC code: MMs01807850

Type: Neutral
Formula: C₁₆H₂₄N₄O₂

SMILES:

O=C(NCCN1CCN(CC1)C(=O)C(C)C)c1ncccc1

InChI:

InChI=1/C16H24N4O2/c1-13(2)16(22)20-11-9-19(10-12-20)8-7-18-15(21)14-5-3-4-6-17-14/h3-6,13H,7-12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8272 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -0.95	SlogP: 0.6116	Reactive groups: 0

Topological Properties
Globularity: 0.0424494	Sterimol/B1: 3.21534	Sterimol/B2: 3.39149	Sterimol/B3: 3.71014
Sterimol/B4: 5.31258	Sterimol/L: 19.1265

Surface and Volume Properties
Accessible surface: 583.21	Positive charged surface: 431.987	Negative charged surface: 151.223	Volume: 306.625
Hydrophobic surface: 453.665	Hydrophilic surface: 129.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01807851
IBS-ZINC02223643