MMsINC Database Search


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MMsINC code: MMs01616037

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccccc1CNC(=O)c1cc2c(cc1)C(=O)N(c1cc(ccc1C)C)C2=O

InChI:

InChI=1/C25H22N2O4/c1-15-8-9-16(2)21(12-15)27-24(29)19-11-10-17(13-20(19)25(27)30)23(28)26-14-18-6-4-5-7-22(18)31-3/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.406 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.35739	SlogP: 4.30904	Reactive groups: 0

Topological Properties
Globularity: 0.0416423	Sterimol/B1: 2.34883	Sterimol/B2: 3.61422	Sterimol/B3: 4.79123
Sterimol/B4: 7.23653	Sterimol/L: 20.6993

Surface and Volume Properties
Accessible surface: 718.14	Positive charged surface: 424.472	Negative charged surface: 293.668	Volume: 397.75
Hydrophobic surface: 604.112	Hydrophilic surface: 114.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.