MMsINC Database Search


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MMsINC code: MMs01611458

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(NC1CCCc2c1cccc2)c1nc2c(nc1)cccc2

InChI:

InChI=1/C19H17N3O/c23-19(18-12-20-16-9-3-4-10-17(16)21-18)22-15-11-5-7-13-6-1-2-8-14(13)15/h1-4,6,8-10,12,15H,5,7,11H2,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0702 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.65189	SlogP: 3.53267	Reactive groups: 0

Topological Properties
Globularity: 0.0931675	Sterimol/B1: 2.43225	Sterimol/B2: 2.68921	Sterimol/B3: 5.2023
Sterimol/B4: 6.97269	Sterimol/L: 15.9153

Surface and Volume Properties
Accessible surface: 548.237	Positive charged surface: 342.783	Negative charged surface: 205.454	Volume: 296.25
Hydrophobic surface: 471.215	Hydrophilic surface: 77.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.