MMsINC Database Search


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MMsINC code: MMs02486061

Type: Neutral
Formula: C₂₉H₂₀N₂

SMILES:

n1c2cc(c3c(c2nc2c1cccc2)cccc3)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.411 kcal/mol

Physical Properties
Molecular Weight: 396.493 g/mol	logS: -8.13628	SlogP: 7.1164	Reactive groups: 0

Topological Properties
Globularity: 0.281467	Sterimol/B1: 2.50092	Sterimol/B2: 2.64352	Sterimol/B3: 9.16913
Sterimol/B4: 9.26791	Sterimol/L: 15.3746

Surface and Volume Properties
Accessible surface: 662.655	Positive charged surface: 359.858	Negative charged surface: 294.613	Volume: 397.125
Hydrophobic surface: 614.735	Hydrophilic surface: 47.92

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.