MMsINC Database Search


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MMsINC code: MMs03547773

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1cnc2c(cccc2)c1NCCc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17N3/c1-2-6-17-13-15(9-10-16(17)5-1)11-12-21-20-18-7-3-4-8-19(18)22-14-23-20/h1-10,13-14H,11-12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.97 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -5.94939	SlogP: 4.43757	Reactive groups: 0

Topological Properties
Globularity: 0.0625837	Sterimol/B1: 3.97438	Sterimol/B2: 4.39813	Sterimol/B3: 4.48872
Sterimol/B4: 4.58249	Sterimol/L: 18.5393

Surface and Volume Properties
Accessible surface: 578.709	Positive charged surface: 340.398	Negative charged surface: 221.011	Volume: 303
Hydrophobic surface: 492.616	Hydrophilic surface: 86.093

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.