MMsINC Database Search


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MMsINC code: MMs02752157

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)CC

InChI:

InChI=1/C25H20N2O3/c1-2-30-25(29)19-13-7-9-15-22(19)27-24(28)20-16-23(17-10-4-3-5-11-17)26-21-14-8-6-12-18(20)21/h3-16H,2H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.648 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.04753	SlogP: 5.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0818123	Sterimol/B1: 2.21521	Sterimol/B2: 3.92603	Sterimol/B3: 5.24127
Sterimol/B4: 9.97467	Sterimol/L: 14.6024

Surface and Volume Properties
Accessible surface: 679.38	Positive charged surface: 392.407	Negative charged surface: 275.814	Volume: 380.375
Hydrophobic surface: 591.148	Hydrophilic surface: 88.232

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.