MMsINC Database Search


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MMsINC code: MMs03262433

Type: Neutral
Formula: C₂₅H₂₀N₂O₂

SMILES:

O=C1N(C=C(C=C1)C)C(=O)c1nc(cc(c1)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H20N2O2/c1-17-8-11-19(12-9-17)21-14-22(20-6-4-3-5-7-20)26-23(15-21)25(29)27-16-18(2)10-13-24(27)28/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.092 kcal/mol

Physical Properties
Molecular Weight: 380.447 g/mol	logS: -6.94677	SlogP: 5.16642	Reactive groups: 0

Topological Properties
Globularity: 0.0122522	Sterimol/B1: 2.84575	Sterimol/B2: 3.18289	Sterimol/B3: 5.83629
Sterimol/B4: 7.68439	Sterimol/L: 17.3192

Surface and Volume Properties
Accessible surface: 636.253	Positive charged surface: 308.612	Negative charged surface: 310.347	Volume: 373.5
Hydrophobic surface: 545.894	Hydrophilic surface: 90.359

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: 1

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Ions/Tautomers related molecules: no related molecules available.