MMsINC Database Search


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MMsINC code: MMs02997247

Type: Neutral
Formula: C₂₁H₁₆N₂

SMILES:

n1c2c(ccc1C\C=C\c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C21H16N2/c1-3-10-20-16(6-1)12-14-18(22-20)8-5-9-19-15-13-17-7-2-4-11-21(17)23-19/h1-8,10-15H,9H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8998 kcal/mol

Physical Properties
Molecular Weight: 296.373 g/mol	logS: -5.17655	SlogP: 5.03887	Reactive groups: 0

Topological Properties
Globularity: 0.106523	Sterimol/B1: 2.31749	Sterimol/B2: 3.19459	Sterimol/B3: 4.50061
Sterimol/B4: 6.81172	Sterimol/L: 16.2116

Surface and Volume Properties
Accessible surface: 580.644	Positive charged surface: 322.339	Negative charged surface: 247.28	Volume: 306.625
Hydrophobic surface: 540.23	Hydrophilic surface: 40.414

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.