MMsINC Database Search


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MMsINC code: MMs00077983

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8552 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -6.91213	SlogP: 5.34882	Reactive groups: 0

Topological Properties
Globularity: 0.0276725	Sterimol/B1: 2.22471	Sterimol/B2: 3.76485	Sterimol/B3: 5.72558
Sterimol/B4: 7.81152	Sterimol/L: 14.1298

Surface and Volume Properties
Accessible surface: 563.637	Positive charged surface: 300.72	Negative charged surface: 251.807	Volume: 316.375
Hydrophobic surface: 528.464	Hydrophilic surface: 35.173

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.