MMsINC Database Search


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MMsINC code: MMs00638897

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O/c1-18-8-7-11-20(16-18)24-17-22(21-12-5-6-13-23(21)27-24)25(28)26-15-14-19-9-3-2-4-10-19/h2-13,16-17H,14-15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.011 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.81802	SlogP: 5.18269	Reactive groups: 0

Topological Properties
Globularity: 0.0270431	Sterimol/B1: 3.56235	Sterimol/B2: 3.56534	Sterimol/B3: 3.72323
Sterimol/B4: 9.88527	Sterimol/L: 19.3682

Surface and Volume Properties
Accessible surface: 673.092	Positive charged surface: 380.47	Negative charged surface: 282.452	Volume: 377.25
Hydrophobic surface: 621.229	Hydrophilic surface: 51.863

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.