MMsINC Database Search


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MMsINC code: MMs03687544

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C(N(Cc1nccn1C)CCCc1ccccc1)CNC(=O)C

InChI:

InChI=1/C18H24N4O2/c1-15(23)20-13-18(24)22(14-17-19-10-12-21(17)2)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12H,6,9,11,13-14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.626 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -1.96614	SlogP: 2.14317	Reactive groups: 0

Topological Properties
Globularity: 0.16842	Sterimol/B1: 3.22143	Sterimol/B2: 4.01802	Sterimol/B3: 5.06732
Sterimol/B4: 7.58245	Sterimol/L: 15.9187

Surface and Volume Properties
Accessible surface: 601.094	Positive charged surface: 412.938	Negative charged surface: 188.157	Volume: 332.375
Hydrophobic surface: 480.861	Hydrophilic surface: 120.233

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.