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MMsINC code: MMs01670848

Type: Neutral
Formula: C₁₈H₂₄N₄O₂

SMILES:

O=C1N(CC(=O)N)C(=Nc2c1cccc2)CN(C)C1CCCCC1

InChI:

InChI=1/C18H24N4O2/c1-21(13-7-3-2-4-8-13)12-17-20-15-10-6-5-9-14(15)18(24)22(17)11-16(19)23/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9721 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -3.73305	SlogP: 1.9222	Reactive groups: 0

Topological Properties
Globularity: 0.0703531	Sterimol/B1: 2.40495	Sterimol/B2: 4.04792	Sterimol/B3: 4.49627
Sterimol/B4: 8.11044	Sterimol/L: 15.8783

Surface and Volume Properties
Accessible surface: 572.637	Positive charged surface: 404.549	Negative charged surface: 168.088	Volume: 322.625
Hydrophobic surface: 430.277	Hydrophilic surface: 142.36

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

MMs01670849
ENAMINE-ZINC06549955