MMsINC Database Search


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MMsINC code: MMs01985021

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1c3c4c(ccc3)C(=O)N(c4cc1)CC)cccc2

InChI:

InChI=1/C25H20N2O3/c1-3-27-21-12-11-20(17-9-6-10-18(23(17)21)25(27)29)26-24(28)19-13-15-7-4-5-8-16(15)14-22(19)30-2/h4-14H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.427 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -7.70672	SlogP: 5.234	Reactive groups: 0

Topological Properties
Globularity: 0.0282386	Sterimol/B1: 2.09821	Sterimol/B2: 4.69115	Sterimol/B3: 4.70208
Sterimol/B4: 7.36369	Sterimol/L: 18.5343

Surface and Volume Properties
Accessible surface: 663.859	Positive charged surface: 401.362	Negative charged surface: 240.725	Volume: 376.125
Hydrophobic surface: 570.13	Hydrophilic surface: 93.729

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: 0

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Ions/Tautomers related molecules: no related molecules available.