MMsINC Database Search


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MMsINC code: MMs00833219

Type: Tautomer
Formula: C₂₁H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N3/c1-15-11-13-16(14-12-15)20-23-19-10-6-5-9-18(19)21(24-20)22-17-7-3-2-4-8-17/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)=86.0606 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -7.22558	SlogP: 5.34882	Reactive groups: 0

Topological Properties
Globularity: 0.0228131	Sterimol/B1: 2.56037	Sterimol/B2: 3.11381	Sterimol/B3: 6.27041
Sterimol/B4: 7.5097	Sterimol/L: 14.7517

Surface and Volume Properties
Accessible surface: 562.541	Positive charged surface: 308.621	Negative charged surface: 243.972	Volume: 313.625
Hydrophobic surface: 521.962	Hydrophilic surface: 40.579

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

search links for this molecule:

Parent related molecule:

MMs00833218
CHEMDIV-ZINC00109403