MMsINC Database Search


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MMsINC code: MMs01248651

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O=C1N(CCCC(=O)NC(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C25H22N2O3/c28-22(16-9-17-27-24(29)20-14-7-8-15-21(20)25(27)30)26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,23H,9,16-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0447 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.72679	SlogP: 4.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0669921	Sterimol/B1: 2.52324	Sterimol/B2: 3.67704	Sterimol/B3: 4.11535
Sterimol/B4: 8.55105	Sterimol/L: 19.581

Surface and Volume Properties
Accessible surface: 705.394	Positive charged surface: 392.663	Negative charged surface: 312.731	Volume: 389.625
Hydrophobic surface: 595.485	Hydrophilic surface: 109.909

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.