MMsINC Database Search


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MMsINC code: MMs00520689

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCc1cc(nc2c1cccc2)C)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.667 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -5.90477	SlogP: 5.25792	Reactive groups: 0

Topological Properties
Globularity: 0.129369	Sterimol/B1: 2.43498	Sterimol/B2: 3.85111	Sterimol/B3: 5.09047
Sterimol/B4: 9.01159	Sterimol/L: 16.513

Surface and Volume Properties
Accessible surface: 641.932	Positive charged surface: 380.342	Negative charged surface: 257.73	Volume: 370
Hydrophobic surface: 588.778	Hydrophilic surface: 53.154

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.