MMsINC Database Search


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MMsINC code: MMs02961321

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O=C(C)c1cc(n(CCC(=O)NCCc2ccc(cc2)C)c1C)-c1ccccc1

InChI:

InChI=1/C25H28N2O2/c1-18-9-11-21(12-10-18)13-15-26-25(29)14-16-27-19(2)23(20(3)28)17-24(27)22-7-5-4-6-8-22/h4-12,17H,13-16H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5341 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -5.10073	SlogP: 4.98991	Reactive groups: 0

Topological Properties
Globularity: 0.0250493	Sterimol/B1: 2.74789	Sterimol/B2: 4.09553	Sterimol/B3: 5.41693
Sterimol/B4: 7.0154	Sterimol/L: 21.3504

Surface and Volume Properties
Accessible surface: 720.431	Positive charged surface: 433.709	Negative charged surface: 286.722	Volume: 406.125
Hydrophobic surface: 635.911	Hydrophilic surface: 84.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.