MMsINC Database Search


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MMsINC code: MMs02672191

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1n(c(cc1-c1cccnc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.383 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.54493	SlogP: 4.90972	Reactive groups: 0

Topological Properties
Globularity: 0.0319319	Sterimol/B1: 2.23989	Sterimol/B2: 2.82822	Sterimol/B3: 3.0764
Sterimol/B4: 9.68463	Sterimol/L: 16.23

Surface and Volume Properties
Accessible surface: 577.316	Positive charged surface: 346.407	Negative charged surface: 230.909	Volume: 317.125
Hydrophobic surface: 539.143	Hydrophilic surface: 38.173

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.