MMsINC Database Search


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MMsINC code: MMs00526677

Type: Neutral
Formula: C₂₅H₂₀N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C25H20N2O/c1-26-23-13-7-6-12-21(23)22(25(26)28)15-19-17-27(16-18-9-3-2-4-10-18)24-14-8-5-11-20(19)24/h2-15,17H,16H2,1H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.54 kcal/mol

Physical Properties
Molecular Weight: 364.448 g/mol	logS: -5.8385	SlogP: 5.473	Reactive groups: 0

Topological Properties
Globularity: 0.0631939	Sterimol/B1: 2.80984	Sterimol/B2: 2.89241	Sterimol/B3: 4.59637
Sterimol/B4: 9.4276	Sterimol/L: 16.1799

Surface and Volume Properties
Accessible surface: 621.531	Positive charged surface: 371.711	Negative charged surface: 244.382	Volume: 369.5
Hydrophobic surface: 589.382	Hydrophilic surface: 32.149

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

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Ions/Tautomers related molecules: no related molecules available.