MMsINC Database Search


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MMsINC code: MMs00701789

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)CC)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-3-18-13-15-20(16-14-18)26-25(28)23-17(2)24(19-9-5-4-6-10-19)27-22-12-8-7-11-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.111 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.4882	SlogP: 6.02489	Reactive groups: 0

Topological Properties
Globularity: 0.0407099	Sterimol/B1: 2.449	Sterimol/B2: 3.95609	Sterimol/B3: 4.52994
Sterimol/B4: 8.82323	Sterimol/L: 18.4681

Surface and Volume Properties
Accessible surface: 652.35	Positive charged surface: 370.318	Negative charged surface: 274.994	Volume: 373.5
Hydrophobic surface: 578.436	Hydrophilic surface: 73.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.