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MMsINC code: MMs02022105

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNCc1ccccc1

InChI:

InChI=1/C25H26N2O2/c1-29-23-13-11-20(12-14-23)25-15-21-9-5-6-10-24(21)27(25)18-22(28)17-26-16-19-7-3-2-4-8-19/h2-15,22,26,28H,16-18H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.714 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.34665	SlogP: 5.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0867087	Sterimol/B1: 2.53977	Sterimol/B2: 3.02362	Sterimol/B3: 4.43399
Sterimol/B4: 13.1992	Sterimol/L: 16.3481

Surface and Volume Properties
Accessible surface: 702.757	Positive charged surface: 442.658	Negative charged surface: 254.145	Volume: 396.125
Hydrophobic surface: 648.179	Hydrophilic surface: 54.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02022106
IFLAB-ZINC04139802