MMsINC Database Search


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MMsINC code: MMs00196674

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C25H22N2O2/c1-3-29-20-14-12-19(13-15-20)26-25(28)22-16-24(18-10-8-17(2)9-11-18)27-23-7-5-4-6-21(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)=124.731 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.1901	SlogP: 5.86122	Reactive groups: 0

Topological Properties
Globularity: 0.015585	Sterimol/B1: 2.62883	Sterimol/B2: 3.63985	Sterimol/B3: 4.79614
Sterimol/B4: 8.91861	Sterimol/L: 20.2125

Surface and Volume Properties
Accessible surface: 691.619	Positive charged surface: 400.419	Negative charged surface: 280.04	Volume: 384.875
Hydrophobic surface: 613.822	Hydrophilic surface: 77.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.