MMsINC Database Search


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MMsINC code: MMs01880509

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O1c2c(OC1)cc1c(C(Nc3ccncc3)N(CC1)C)c2OC

InChI:

InChI=1/C17H19N3O3/c1-20-8-5-11-9-13-15(23-10-22-13)16(21-2)14(11)17(20)19-12-3-6-18-7-4-12/h3-4,6-7,9,17H,5,8,10H2,1-2H3,(H,18,19)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5337 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -1.65907	SlogP: 2.51297	Reactive groups: 0

Topological Properties
Globularity: 0.115075	Sterimol/B1: 3.0097	Sterimol/B2: 3.58249	Sterimol/B3: 3.76239
Sterimol/B4: 7.17645	Sterimol/L: 13.4116

Surface and Volume Properties
Accessible surface: 512.523	Positive charged surface: 422.83	Negative charged surface: 89.6937	Volume: 297
Hydrophobic surface: 425.306	Hydrophilic surface: 87.217

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.