MMsINC Database Search


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MMsINC code: MMs01043449

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C)c1cc2c(ncc(C(=O)c3ccc(cc3)C)c2N2CCCCCC2)cc1OC

InChI:

InChI=1/C25H28N2O3/c1-17-8-10-18(11-9-17)25(28)20-16-26-21-15-23(30-3)22(29-2)14-19(21)24(20)27-12-6-4-5-7-13-27/h8-11,14-16H,4-7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.575 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.50424	SlogP: 5.17182	Reactive groups: 0

Topological Properties
Globularity: 0.161111	Sterimol/B1: 2.49786	Sterimol/B2: 2.82246	Sterimol/B3: 6.66546
Sterimol/B4: 8.20319	Sterimol/L: 16.9736

Surface and Volume Properties
Accessible surface: 641.038	Positive charged surface: 467.997	Negative charged surface: 169.246	Volume: 399.875
Hydrophobic surface: 577.387	Hydrophilic surface: 63.651

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.