MMsINC Database Search


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MMsINC code: MMs01652851

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1c2c(ncnc2N(Cc2ccccc2)CCO)c2c1cccc2

InChI:

InChI=1/C19H17N3O2/c23-11-10-22(12-14-6-2-1-3-7-14)19-18-17(20-13-21-19)15-8-4-5-9-16(15)24-18/h1-9,13,23H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.84 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.35258	SlogP: 3.6413	Reactive groups: 0

Topological Properties
Globularity: 0.116357	Sterimol/B1: 3.23241	Sterimol/B2: 3.55295	Sterimol/B3: 4.44317
Sterimol/B4: 7.13222	Sterimol/L: 16.013

Surface and Volume Properties
Accessible surface: 562.02	Positive charged surface: 375.666	Negative charged surface: 180.936	Volume: 307.75
Hydrophobic surface: 459.469	Hydrophilic surface: 102.551

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.