MMsINC Database Search


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MMsINC code: MMs01206890

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

o1cccc1-c1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C20H17N3O/c1-2-7-15(8-3-1)12-13-21-19-16-9-4-5-10-17(16)22-20(23-19)18-11-6-14-24-18/h1-11,14H,12-13H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.41 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -6.32462	SlogP: 4.54437	Reactive groups: 0

Topological Properties
Globularity: 0.0468231	Sterimol/B1: 3.61721	Sterimol/B2: 3.61781	Sterimol/B3: 6.42315
Sterimol/B4: 6.86716	Sterimol/L: 15.7323

Surface and Volume Properties
Accessible surface: 604.247	Positive charged surface: 337.04	Negative charged surface: 261.252	Volume: 313.375
Hydrophobic surface: 544.85	Hydrophilic surface: 59.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.