MMsINC Database Search


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MMsINC code: MMs03310446

Type: Neutral
Formula: C₂₈H₁₈N₂O₂

SMILES:

o1c2nc(cc(c2nc1-c1ccccc1)-c1c2c(ccc1O)cccc2)-c1ccccc1

InChI:

InChI=1/C28H18N2O2/c31-24-16-15-18-9-7-8-14-21(18)25(24)22-17-23(19-10-3-1-4-11-19)29-28-26(22)30-27(32-28)20-12-5-2-6-13-20/h1-17,31H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.006 kcal/mol

Physical Properties
Molecular Weight: 414.464 g/mol	logS: -10.5444	SlogP: 7.0826	Reactive groups: 0

Topological Properties
Globularity: 0.142824	Sterimol/B1: 3.41243	Sterimol/B2: 4.9471	Sterimol/B3: 5.07456
Sterimol/B4: 10.3053	Sterimol/L: 17.6268

Surface and Volume Properties
Accessible surface: 704.731	Positive charged surface: 373.234	Negative charged surface: 315.142	Volume: 397.375
Hydrophobic surface: 611.612	Hydrophilic surface: 93.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.