MMsINC Database Search


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MMsINC code: MMs01315049

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccc(N(C(=O)c2cc(ccc2)C)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.115 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.11737	SlogP: 3.94662	Reactive groups: 0

Topological Properties
Globularity: 0.0380599	Sterimol/B1: 2.04741	Sterimol/B2: 2.57179	Sterimol/B3: 4.07218
Sterimol/B4: 13.376	Sterimol/L: 16.9649

Surface and Volume Properties
Accessible surface: 667.732	Positive charged surface: 407.858	Negative charged surface: 259.875	Volume: 391.875
Hydrophobic surface: 577.826	Hydrophilic surface: 89.906

Pharmacophoric Properties
Hydrogen bond donors: 0	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.