MMsINC Database Search


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MMsINC code: MMs00192861

Type: Neutral
Formula: C₂₅H₂₀N₂O

SMILES:

O=C(N1CCCc2c1cccc2)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H20N2O/c28-25(27-16-8-12-19-11-4-7-15-24(19)27)21-17-23(18-9-2-1-3-10-18)26-22-14-6-5-13-20(21)22/h1-7,9-11,13-15,17H,8,12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.468 kcal/mol

Physical Properties
Molecular Weight: 364.448 g/mol	logS: -6.61824	SlogP: 5.49477	Reactive groups: 0

Topological Properties
Globularity: 0.0964825	Sterimol/B1: 2.61818	Sterimol/B2: 3.51395	Sterimol/B3: 4.6952
Sterimol/B4: 10.321	Sterimol/L: 16.665

Surface and Volume Properties
Accessible surface: 622.864	Positive charged surface: 348.454	Negative charged surface: 263.835	Volume: 360.375
Hydrophobic surface: 588.672	Hydrophilic surface: 34.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.