MMsINC Database Search


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MMsINC code: MMs01054189

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)C=1c2c(cccc2)C(=O)N(C=1)c1cc(OC)ccc1

InChI:

InChI=1/C25H22N2O4/c1-30-19-9-5-7-17(13-19)15-26-24(28)23-16-27(18-8-6-10-20(14-18)31-2)25(29)22-12-4-3-11-21(22)23/h3-14,16H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.155 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.69467	SlogP: 4.2879	Reactive groups: 0

Topological Properties
Globularity: 0.08573	Sterimol/B1: 2.40907	Sterimol/B2: 5.62608	Sterimol/B3: 5.85891
Sterimol/B4: 9.38924	Sterimol/L: 16.2771

Surface and Volume Properties
Accessible surface: 711.509	Positive charged surface: 458.859	Negative charged surface: 252.65	Volume: 398
Hydrophobic surface: 623.487	Hydrophilic surface: 88.022

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.