MMsINC Database Search


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MMsINC code: MMs00088263

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C21H17N3O/c1-14-6-2-3-7-17(14)21(25)22-16-12-10-15(11-13-16)20-23-18-8-4-5-9-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4323 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.93415	SlogP: 4.79062	Reactive groups: 0

Topological Properties
Globularity: 0.00794652	Sterimol/B1: 2.23427	Sterimol/B2: 2.53409	Sterimol/B3: 3.2027
Sterimol/B4: 6.57971	Sterimol/L: 20.124

Surface and Volume Properties
Accessible surface: 587.687	Positive charged surface: 333.778	Negative charged surface: 253.909	Volume: 321.25
Hydrophobic surface: 526.394	Hydrophilic surface: 61.293

Pharmacophoric Properties
Hydrogen bond donors: 3	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.