MMsINC Database Search


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MMsINC code: MMs00690646

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H22N2O/c28-25(26-24-17-9-15-22-14-7-8-16-23(22)24)27(18-20-10-3-1-4-11-20)19-21-12-5-2-6-13-21/h1-17H,18-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9823 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.73588	SlogP: 6.6069	Reactive groups: 0

Topological Properties
Globularity: 0.182585	Sterimol/B1: 2.54619	Sterimol/B2: 4.18444	Sterimol/B3: 5.78768
Sterimol/B4: 11.3732	Sterimol/L: 14.8654

Surface and Volume Properties
Accessible surface: 640.293	Positive charged surface: 342.987	Negative charged surface: 287.238	Volume: 375
Hydrophobic surface: 613.154	Hydrophilic surface: 27.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.