MMsINC Database Search


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MMsINC code: MMs01958458

Type: Neutral
Formula: C₂₇H₁₈N₂O₂

SMILES:

O(C\C=C\c1ccccc1)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C27H18N2O2/c30-27-22-11-5-4-10-20(22)25-26-21(14-15-28-25)23-17-19(12-13-24(23)29(26)27)31-16-6-9-18-7-2-1-3-8-18/h1-15,17H,16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.709 kcal/mol

Physical Properties
Molecular Weight: 402.453 g/mol	logS: -7.38632	SlogP: 5.9506	Reactive groups: 0

Topological Properties
Globularity: 0.00969404	Sterimol/B1: 2.89236	Sterimol/B2: 3.01337	Sterimol/B3: 5.15928
Sterimol/B4: 5.45518	Sterimol/L: 22.8092

Surface and Volume Properties
Accessible surface: 681.372	Positive charged surface: 364.954	Negative charged surface: 299.756	Volume: 386.875
Hydrophobic surface: 606.82	Hydrophilic surface: 74.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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.