MMsINC Database Search


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MMsINC code: MMs00594781

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)CNc1nc2c(n1CCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5162 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.34877	SlogP: 4.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0640175	Sterimol/B1: 2.11026	Sterimol/B2: 3.63777	Sterimol/B3: 3.82628
Sterimol/B4: 9.13915	Sterimol/L: 17.0782

Surface and Volume Properties
Accessible surface: 579.811	Positive charged surface: 386.757	Negative charged surface: 193.054	Volume: 305.375
Hydrophobic surface: 462.591	Hydrophilic surface: 117.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.