MMsINC Database Search


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MMsINC code: MMs00396945

Type: Neutral
Formula: C₂₉H₂₀N₂

SMILES:

[nH]1c2c(cccc2)c(\C=C\2/c3c(N=C/2c2ccccc2)cccc3)c1-c1ccccc1

InChI:

InChI=1/C29H20N2/c1-3-11-20(12-4-1)28-24(22-15-7-9-17-26(22)30-28)19-25-23-16-8-10-18-27(23)31-29(25)21-13-5-2-6-14-21/h1-19,30H/b25-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.719 kcal/mol

Physical Properties
Molecular Weight: 396.493 g/mol	logS: -8.69921	SlogP: 7.5099	Reactive groups: 0

Topological Properties
Globularity: 0.270787	Sterimol/B1: 2.30107	Sterimol/B2: 3.5018	Sterimol/B3: 5.7881
Sterimol/B4: 10.9957	Sterimol/L: 14.9782

Surface and Volume Properties
Accessible surface: 656.42	Positive charged surface: 354.081	Negative charged surface: 299.542	Volume: 402.25
Hydrophobic surface: 620.082	Hydrophilic surface: 36.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.