MMsINC Database Search


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MMsINC code: MMs03432358

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1ccc2c(cccc2)c1C(n1ccnc1)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3/c1-15-6-8-17(9-7-15)20(23-13-12-21-14-23)19-18-5-3-2-4-16(18)10-11-22-19/h2-14,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.885 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -4.66549	SlogP: 4.47292	Reactive groups: 0

Topological Properties
Globularity: 0.274401	Sterimol/B1: 2.53027	Sterimol/B2: 4.37424	Sterimol/B3: 5.18742
Sterimol/B4: 8.80924	Sterimol/L: 14.0843

Surface and Volume Properties
Accessible surface: 547.333	Positive charged surface: 334.039	Negative charged surface: 202.883	Volume: 301.75
Hydrophobic surface: 509.999	Hydrophilic surface: 37.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.