MMsINC Database Search


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MMsINC code: MMs01650010

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

OC(Cn1c2c(nc1NCCO)cccc2)c1ccccc1

InChI:

InChI=1/C17H19N3O2/c21-11-10-18-17-19-14-8-4-5-9-15(14)20(17)12-16(22)13-6-2-1-3-7-13/h1-9,16,21-22H,10-12H2,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2022 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.45961	SlogP: 2.536	Reactive groups: 0

Topological Properties
Globularity: 0.0389988	Sterimol/B1: 2.5516	Sterimol/B2: 3.29795	Sterimol/B3: 5.34462
Sterimol/B4: 7.62884	Sterimol/L: 14.67

Surface and Volume Properties
Accessible surface: 548.729	Positive charged surface: 349.379	Negative charged surface: 199.35	Volume: 293.875
Hydrophobic surface: 438.329	Hydrophilic surface: 110.4

Pharmacophoric Properties
Hydrogen bond donors: 3	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.