MMsINC Database Search


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MMsINC code: MMs02193413

Type: Neutral
Formula: C₂₅H₁₈N₂

SMILES:

n1c2c(c3c(CCC3)c1-c1nc3c(cc1)cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C25H18N2/c1-3-8-18-16(6-1)12-14-22-24(18)19-9-5-10-20(19)25(27-22)23-15-13-17-7-2-4-11-21(17)26-23/h1-4,6-8,11-15H,5,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.889 kcal/mol

Physical Properties
Molecular Weight: 346.433 g/mol	logS: -7.85139	SlogP: 6.09184	Reactive groups: 0

Topological Properties
Globularity: 0.0166111	Sterimol/B1: 2.6222	Sterimol/B2: 3.44765	Sterimol/B3: 5.08335
Sterimol/B4: 5.56955	Sterimol/L: 18.3969

Surface and Volume Properties
Accessible surface: 590.291	Positive charged surface: 328.353	Negative charged surface: 239.83	Volume: 343.5
Hydrophobic surface: 557.573	Hydrophilic surface: 32.718

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: 0

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Ions/Tautomers related molecules: no related molecules available.