MMsINC Database Search


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MMsINC code: MMs00121107

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c(c2cc(ccc2nc1-c1ccc(N)cc1)C)-c1ccccc1

InChI:

InChI=1/C21H17N3/c1-14-7-12-19-18(13-14)20(15-5-3-2-4-6-15)24-21(23-19)16-8-10-17(22)11-9-16/h2-13H,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1419 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -7.41006	SlogP: 4.85442	Reactive groups: 0

Topological Properties
Globularity: 0.0222737	Sterimol/B1: 2.73791	Sterimol/B2: 3.14728	Sterimol/B3: 3.3533
Sterimol/B4: 8.81804	Sterimol/L: 15.5394

Surface and Volume Properties
Accessible surface: 577.641	Positive charged surface: 330.453	Negative charged surface: 235.273	Volume: 314.875
Hydrophobic surface: 484.311	Hydrophilic surface: 93.33

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.