MMsINC Database Search


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MMsINC code: MMs02582117

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O/c1-14-10-12-15(13-11-14)22-21(25)17-7-3-2-6-16(17)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)=96.5555 kcal/mol

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

Topological Properties
Globularity: 0.0595066	Sterimol/B1: 3.45016	Sterimol/B2: 3.93644	Sterimol/B3: 6.39897
Sterimol/B4: 7.40518	Sterimol/L: 14.5799

Surface and Volume Properties
Accessible surface: 577.507	Positive charged surface: 336.958	Negative charged surface: 240.549	Volume: 321.75
Hydrophobic surface: 526.036	Hydrophilic surface: 51.471

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.