MMsINC Database Search


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MMsINC code: MMs01601140

Type: Tautomer
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(n(Cc3ccccc3)c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H18N2/c1-16-11-13-18(14-12-16)21-22-19-9-5-6-10-20(19)23(21)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.349 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.62607	SlogP: 5.32642	Reactive groups: 0

Topological Properties
Globularity: 0.122078	Sterimol/B1: 3.52644	Sterimol/B2: 3.593	Sterimol/B3: 4.14628
Sterimol/B4: 7.34387	Sterimol/L: 14.7007

Surface and Volume Properties
Accessible surface: 541.348	Positive charged surface: 308.199	Negative charged surface: 233.149	Volume: 308
Hydrophobic surface: 511.834	Hydrophilic surface: 29.514

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

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Parent related molecule:

MMs01601139
ENAMINE-ZINC05234767