MMsINC Database Search


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MMsINC code: MMs02701941

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2c(ncc1-c1cc(-n3c(ccc3C)C)ccc1)cccc2

InChI:

InChI=1/C20H17N3/c1-14-10-11-15(2)23(14)17-7-5-6-16(12-17)20-13-21-18-8-3-4-9-19(18)22-20/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.54 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -3.86713	SlogP: 4.70434	Reactive groups: 0

Topological Properties
Globularity: 0.101181	Sterimol/B1: 2.36159	Sterimol/B2: 4.93995	Sterimol/B3: 5.07975
Sterimol/B4: 6.45593	Sterimol/L: 15.587

Surface and Volume Properties
Accessible surface: 559.566	Positive charged surface: 327.541	Negative charged surface: 227.009	Volume: 305.125
Hydrophobic surface: 507.639	Hydrophilic surface: 51.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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.