MMsINC Database Search


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MMsINC code: MMs01736828

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(NCCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C21H19N3O/c1-14-20-17(16-9-5-6-10-18(16)24-20)13-19(23-14)21(25)22-12-11-15-7-3-2-4-8-15/h2-10,13,24H,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7484 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.70513	SlogP: 3.99699	Reactive groups: 0

Topological Properties
Globularity: 0.0254569	Sterimol/B1: 1.969	Sterimol/B2: 3.61669	Sterimol/B3: 3.61807
Sterimol/B4: 8.21681	Sterimol/L: 20.2729

Surface and Volume Properties
Accessible surface: 621.446	Positive charged surface: 359.112	Negative charged surface: 250.364	Volume: 329.625
Hydrophobic surface: 545.306	Hydrophilic surface: 76.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.