MMsINC Database Search


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MMsINC code: MMs00651761

Type: Tautomer
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(n(CCc3ccccc3)c1-c1ccccc1)cccc2

InChI:

InChI=1/C21H18N2/c1-3-9-17(10-4-1)15-16-23-20-14-8-7-13-19(20)22-21(23)18-11-5-2-6-12-18/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7691 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.21362	SlogP: 5.21237	Reactive groups: 0

Topological Properties
Globularity: 0.0261574	Sterimol/B1: 2.57236	Sterimol/B2: 3.0802	Sterimol/B3: 4.18808
Sterimol/B4: 8.71755	Sterimol/L: 14.604

Surface and Volume Properties
Accessible surface: 541.683	Positive charged surface: 289.416	Negative charged surface: 252.267	Volume: 309.25
Hydrophobic surface: 523.095	Hydrophilic surface: 18.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00651760
CHEMBRIDGE-ZINC01006880