MMsINC Database Search


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MMsINC code: MMs00586671

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2c1cccc2

InChI:

InChI=1/C18H19N3O2/c1-22-16-8-7-13(11-17(16)23-2)9-10-19-18-14-5-3-4-6-15(14)20-12-21-18/h3-8,11-12H,9-10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6766 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.17227	SlogP: 3.30157	Reactive groups: 0

Topological Properties
Globularity: 0.0832556	Sterimol/B1: 2.1977	Sterimol/B2: 4.26209	Sterimol/B3: 4.85878
Sterimol/B4: 7.2341	Sterimol/L: 18.3765

Surface and Volume Properties
Accessible surface: 592.629	Positive charged surface: 431.404	Negative charged surface: 155.2	Volume: 304.5
Hydrophobic surface: 491.54	Hydrophilic surface: 101.089

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.