MMsINC Database Search


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MMsINC code: MMs00906708

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCc1ccccc1)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C25H22N2O/c1-2-20-23(25(28)26-17-18-11-5-3-6-12-18)21-15-9-10-16-22(21)27-24(20)19-13-7-4-8-14-19/h3-16H,2,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.221 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.95832	SlogP: 5.66057	Reactive groups: 0

Topological Properties
Globularity: 0.109908	Sterimol/B1: 2.89493	Sterimol/B2: 4.01285	Sterimol/B3: 4.48271
Sterimol/B4: 9.60529	Sterimol/L: 16.1322

Surface and Volume Properties
Accessible surface: 642.33	Positive charged surface: 356.769	Negative charged surface: 279.352	Volume: 373.5
Hydrophobic surface: 570.399	Hydrophilic surface: 71.931

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.