MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03006136

Type: Neutral
Formula: C₂₇H₂₂N₂O

SMILES:

O(c1cc(ccc1)\C=N\c1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1

InChI:

InChI=1/C27H22N2O/c1-2-29-26-14-7-6-13-24(26)25-18-21(15-16-27(25)29)28-19-20-9-8-12-23(17-20)30-22-10-4-3-5-11-22/h3-19H,2H2,1H3/b28-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9623 kcal/mol

Physical Properties
Molecular Weight: 390.486 g/mol	logS: -7.45013	SlogP: 7.6237	Reactive groups: 0

Topological Properties
Globularity: 0.0278028	Sterimol/B1: 2.28174	Sterimol/B2: 2.51473	Sterimol/B3: 4.75092
Sterimol/B4: 8.43568	Sterimol/L: 20.3847

Surface and Volume Properties
Accessible surface: 703.919	Positive charged surface: 400.85	Negative charged surface: 292.602	Volume: 401.25
Hydrophobic surface: 665.541	Hydrophilic surface: 38.378

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.