MMsINC Database Search


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MMsINC code: MMs01860826

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1c2c(nc(nc2NCCCOC)CC)c2c1cccc2

InChI:

InChI=1/C16H19N3O2/c1-3-13-18-14-11-7-4-5-8-12(11)21-15(14)16(19-13)17-9-6-10-20-2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1539 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.19474	SlogP: 3.38677	Reactive groups: 0

Topological Properties
Globularity: 0.0222247	Sterimol/B1: 2.06049	Sterimol/B2: 2.55905	Sterimol/B3: 3.42717
Sterimol/B4: 9.6979	Sterimol/L: 17.8051

Surface and Volume Properties
Accessible surface: 572.12	Positive charged surface: 428.072	Negative charged surface: 138.792	Volume: 283.5
Hydrophobic surface: 479	Hydrophilic surface: 93.12

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.