MMsINC Database Search


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MMsINC code: MMs00415007

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cc(NC(=O)C2CCCN(C2)c2ncccn2)cc(OC)c1

InChI:

InChI=1/C18H22N4O3/c1-24-15-9-14(10-16(11-15)25-2)21-17(23)13-5-3-8-22(12-13)18-19-6-4-7-20-18/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2729 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.22294	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0903048	Sterimol/B1: 2.48377	Sterimol/B2: 4.56815	Sterimol/B3: 5.94029
Sterimol/B4: 6.47025	Sterimol/L: 17.4424

Surface and Volume Properties
Accessible surface: 616.371	Positive charged surface: 499.598	Negative charged surface: 116.772	Volume: 327.5
Hydrophobic surface: 531.812	Hydrophilic surface: 84.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.