MMsINC Database Search


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MMsINC code: MMs02639910

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)N1CCCCC1

InChI:

InChI=1/C18H22N4O3/c23-16(19-9-8-17(24)21-10-4-1-5-11-21)12-22-13-20-15-7-3-2-6-14(15)18(22)25/h2-3,6-7,13H,1,4-5,8-12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9737 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -2.85696	SlogP: 1.321	Reactive groups: 0

Topological Properties
Globularity: 0.038801	Sterimol/B1: 2.61901	Sterimol/B2: 3.02174	Sterimol/B3: 4.51182
Sterimol/B4: 5.2246	Sterimol/L: 20.3251

Surface and Volume Properties
Accessible surface: 618.301	Positive charged surface: 438.269	Negative charged surface: 180.032	Volume: 323.875
Hydrophobic surface: 473.266	Hydrophilic surface: 145.035

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: no related molecules available.