MMsINC Database Search


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MMsINC code: MMs00131969

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O1CCCC1CNc1n2c(nc1-c1ccc(O)cc1)C=CC=C2

InChI:

InChI=1/C18H19N3O2/c22-14-8-6-13(7-9-14)17-18(19-12-15-4-3-11-23-15)21-10-2-1-5-16(21)20-17/h1-2,5-10,15,19,22H,3-4,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.064 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.45169	SlogP: 3.3441	Reactive groups: 0

Topological Properties
Globularity: 0.0548822	Sterimol/B1: 2.54096	Sterimol/B2: 3.02495	Sterimol/B3: 3.43159
Sterimol/B4: 10.2019	Sterimol/L: 14.5169

Surface and Volume Properties
Accessible surface: 565.915	Positive charged surface: 356.343	Negative charged surface: 209.572	Volume: 299.875
Hydrophobic surface: 483.589	Hydrophilic surface: 82.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.