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MMsINC code: MMs01331620

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1NC(C(C(OCC)=O)C(N1)=C)c1ccc(N(CCC#N)C)cc1

InChI:

InChI=1/C18H22N4O3/c1-4-25-17(23)15-12(2)20-18(24)21-16(15)13-6-8-14(9-7-13)22(3)11-5-10-19/h6-9,15-16H,2,4-5,11H2,1,3H3,(H2,20,21,24)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3627 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -2.76141	SlogP: 2.17888	Reactive groups: 1

Topological Properties
Globularity: 0.104917	Sterimol/B1: 2.47811	Sterimol/B2: 4.74668	Sterimol/B3: 5.24425
Sterimol/B4: 6.8991	Sterimol/L: 17.4475

Surface and Volume Properties
Accessible surface: 615.564	Positive charged surface: 418.323	Negative charged surface: 197.242	Volume: 333
Hydrophobic surface: 368.383	Hydrophilic surface: 247.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.